2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C71H105N25O22 — CID 25178769

About 2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 25178769) has the molecular formula C71H105N25O22 and a molecular weight of 1660.77 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 25178769
• Molecular Formula: C71H105N25O22
• Molecular Weight: 1660.77 g/mol
• Exact Mass: 1659.79
• IUPAC Name: 2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(N)C(=O)NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C71H105N25O22/c72-41(61(110)86-36-56(103)85-35-55(102)83-32-52(99)78-24-10-8-18-45-65(114)92-43(20-12-26-80-71(75)76)63(112)88-38-58(105)90-49(30-60(108)109)69(118)96-47(67(116)94-45)28-40-15-5-2-6-16-40)21-22-50(97)81-33-53(100)84-34-54(101)82-31-51(98)77-23-9-7-17-44-64(113)91-42(19-11-25-79-70(73)74)62(111)87-37-57(104)89-48(29-59(106)107)68(117)95-46(66(115)93-44)27-39-13-3-1-4-14-39/h1-6,13-16,41-49H,7-12,17-38,72H2,(H,77,98)(H,78,99)(H,81,97)(H,82,101)(H,83,102)(H,84,100)(H,85,103)(H,86,110)(H,87,111)(H,88,112)(H,89,104)(H,90,105)(H,91,113)(H,92,114)(H,93,115)(H,94,116)(H,95,117)(H,96,118)(H,106,107)(H,108,109)(H4,73,74,79)(H4,75,76,80)/t41?,42-,43-,44-,45-,46+,47+,48-,49-/m0/s1
• InChIKey: AGWYDYQKMIQRSA-LITUYPFXSA-N
• XLogP: -11.54
• TPSA: 748.22 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 23
• Rotatable Bonds: 42
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.77
LogP ≤ 5	-11.54
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	23

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-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 25178769) is 2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(N)C(=O)NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is AGWYDYQKMIQRSA-LITUYPFXSA-N. The full InChI is InChI=1S/C71H105N25O22/c72-41(61(110)86-36-56(103)85-35-55(102)83-32-52(99)78-24-10-8-18-45-65(114)92-43(20-12-26-80-71(75)76)63(112)88-38-58(105)90-49(30-60(108)109)69(118)96-47(67(116)94-45)28-40-15-5-2-6-16-40)21-22-50(97)81-33-53(100)84-34-54(101)82-31-51(98)77-23-9-7-17-44-64(113)91-42(19-11-25-79-70(73)74)62(111)87-37-57(104)89-48(29-59(106)107)68(117)95-46(66(115)93-44)27-39-13-3-1-4-14-39/h1-6,13-16,41-49H,7-12,17-38,72H2,(H,77,98)(H,78,99)(H,81,97)(H,82,101)(H,83,102)(H,84,100)(H,85,103)(H,86,110)(H,87,111)(H,88,112)(H,89,104)(H,90,105)(H,91,113)(H,92,114)(H,93,115)(H,94,116)(H,95,117)(H,96,118)(H,106,107)(H,108,109)(H4,73,74,79)(H4,75,76,80)/t41?,42-,43-,44-,45-,46+,47+,48-,49-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1660.77 g/mol, XLogP of -11.54, 42 rotatable bonds, 27 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-8-[4-[[2-[[2-[[2-[[4-amino-5-[[2-[[2-[[2-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 25178769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).