2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid

C122H183FN34O35 — CID 159051028

About 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid

2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid (PubChem CID 159051028) has the molecular formula C122H183FN34O35 and a molecular weight of 2704.01 g/mol. Its IUPAC name is 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid
• PubChem CID: 159051028
• Molecular Formula: C122H183FN34O35
• Molecular Weight: 2704.01 g/mol
• Exact Mass: 2702.36
• IUPAC Name: 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid
• SMILES: [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)C2O[C@H](CCC(=O)Cn3cc(CCC[18F])nn3)[C@H](O)C(O)[C@@H]2O)NC(=O)N(Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC1=O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCN(CCC(=O)NCCCC[C@@H]2NC(=O)N(Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)C(=O)CCOCCOCCOCCOCCCC(=O)Cn2cc(CCCC)nn2)NC(=O)N(Cc2ccccc2)NC(=O)[C@H](CC(=O)O)CC(=O)CNC1=O
• InChI: InChI=1S/C79H121N23O22.C43H62FN11O13/c1-2-3-21-56-51-100(98-95-56)52-57(103)22-16-36-121-38-40-123-42-43-124-41-39-122-37-29-67(108)99(34-27-64(105)84-30-12-10-23-61-73(116)91-59(25-14-32-86-76(80)81)71(114)88-47-58(104)44-55(45-68(109)110)70(113)96-101(78(119)93-61)49-53-17-6-4-7-18-53)35-28-65(106)85-31-13-11-24-62-74(117)92-60(26-15-33-87-77(82)83)72(115)89-48-66(107)90-63(46-69(111)112)75(118)97-102(79(120)94-62)50-54-19-8-5-9-20-54;44-19-8-11-26-23-54(53-51-26)24-27(56)15-17-32-36(61)37(62)38(63)39(68-32)42(66)47-20-7-6-13-29-40(64)49-28(12-4-5-14-33(45)46)31(57)16-18-34(58)48-30(21-35(59)60)41(65)52-55(43(67)50-29)22-25-9-2-1-3-10-25/h4-9,17-20,51,55,59-63H,2-3,10-16,21-50,52H2,1H3,(H,84,105)(H,85,106)(H,88,114)(H,89,115)(H,90,107)(H,91,116)(H,92,117)(H,93,119)(H,94,120)(H,96,113)(H,97,118)(H,109,110)(H,111,112)(H4,80,81,86)(H4,82,83,87);1-3,9-10,23,28-30,32,36-39,61-63H,4-8,11-22,24H2,(H3,45,46)(H,47,66)(H,48,58)(H,49,64)(H,50,67)(H,52,65)(H,59,60)/t55-,59-,60-,61-,62-,63-;28-,29-,30-,32+,36-,37?,38-,39?/m00/s1/i;44-1
• InChIKey: JXGPAVUYEPYRJQ-XTIWVAGXSA-N
• XLogP: -3.82
• TPSA: 1017.74 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 41
• Rotatable Bonds: 76
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2704.01
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid (CID 159051028) is 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid is [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)C2O[C@H](CCC(=O)Cn3cc(CCC[18F])nn3)[C@H](O)C(O)[C@@H]2O)NC(=O)N(Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC1=O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCN(CCC(=O)NCCCC[C@@H]2NC(=O)N(Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)C(=O)CCOCCOCCOCCOCCCC(=O)Cn2cc(CCCC)nn2)NC(=O)N(Cc2ccccc2)NC(=O)[C@H](CC(=O)O)CC(=O)CNC1=O.

What is the InChIKey of 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid?

The InChIKey is JXGPAVUYEPYRJQ-XTIWVAGXSA-N. The full InChI is InChI=1S/C79H121N23O22.C43H62FN11O13/c1-2-3-21-56-51-100(98-95-56)52-57(103)22-16-36-121-38-40-123-42-43-124-41-39-122-37-29-67(108)99(34-27-64(105)84-30-12-10-23-61-73(116)91-59(25-14-32-86-76(80)81)71(114)88-47-58(104)44-55(45-68(109)110)70(113)96-101(78(119)93-61)49-53-17-6-4-7-18-53)35-28-65(106)85-31-13-11-24-62-74(117)92-60(26-15-33-87-77(82)83)72(115)89-48-66(107)90-63(46-69(111)112)75(118)97-102(79(120)94-62)50-54-19-8-5-9-20-54;44-19-8-11-26-23-54(53-51-26)24-27(56)15-17-32-36(61)37(62)38(63)39(68-32)42(66)47-20-7-6-13-29-40(64)49-28(12-4-5-14-33(45)46)31(57)16-18-34(58)48-30(21-35(59)60)41(65)52-55(43(67)50-29)22-25-9-2-1-3-10-25/h4-9,17-20,51,55,59-63H,2-3,10-16,21-50,52H2,1H3,(H,84,105)(H,85,106)(H,88,114)(H,89,115)(H,90,107)(H,91,116)(H,92,117)(H,93,119)(H,94,120)(H,96,113)(H,97,118)(H,109,110)(H,111,112)(H4,80,81,86)(H4,82,83,87);1-3,9-10,23,28-30,32,36-39,61-63H,4-8,11-22,24H2,(H3,45,46)(H,47,66)(H,48,58)(H,49,64)(H,50,67)(H,52,65)(H,59,60)/t55-,59-,60-,61-,62-,63-;28-,29-,30-,32+,36-,37?,38-,39?/m00/s1/i;44-1.

What are the key properties of 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid?

2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid has a molecular weight of 2704.01 g/mol, XLogP of -3.82, 76 rotatable bonds, 30 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-2-benzyl-5-[4-[[(3S,5R,6R)-6-[4-[4-(3-(18F)fluoropropyl)triazol-1-yl]-3-oxobutyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid;2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(5S,8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-(4-butyltriazol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid is sourced from PubChem (CID 159051028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).