(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid

C80H95N15O24S2 — CID 118265371

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid (PubChem CID 118265371) has the molecular formula C80H95N15O24S2 and a molecular weight of 1714.85 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid
• PubChem CID: 118265371
• Molecular Formula: C80H95N15O24S2
• Molecular Weight: 1714.85 g/mol
• Exact Mass: 1713.61
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid
• SMILES: [H]/N=C(\N)NCCCC1NC(=O)C(CCCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCSSCCC(=O)NCc2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C80H95N15O24S2/c81-80(82)84-33-15-25-51-71(111)86-44-62(98)88-56(39-65(103)104)76(116)91-53(36-45-16-5-1-6-17-45)74(114)90-52(73(113)89-51)24-13-14-32-83-72(112)54(37-63(99)100)92-77(117)57(40-66(105)106)94-79(119)59(42-68(109)110)95-78(118)58(41-67(107)108)93-75(115)55(38-64(101)102)87-61(97)31-35-121-120-34-30-60(96)85-43-46-26-28-50(29-27-46)70(49-22-11-4-12-23-49)69(47-18-7-2-8-19-47)48-20-9-3-10-21-48/h1-12,16-23,26-29,51-59H,13-15,24-25,30-44H2,(H,83,112)(H,85,96)(H,86,111)(H,87,97)(H,88,98)(H,89,113)(H,90,114)(H,91,116)(H,92,117)(H,93,115)(H,94,119)(H,95,118)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H4,81,82,84)/t51?,52?,53-,54+,55+,56+,57+,58+,59+/m1/s1
• InChIKey: WYPFBWFWSMQFFW-KCUYAVOOSA-N
• XLogP: -0.39
• TPSA: 634.90 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 46
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1714.85
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid (CID 118265371) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid is [H]/N=C(\N)NCCCC1NC(=O)C(CCCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCSSCCC(=O)NCc2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid?

The InChIKey is WYPFBWFWSMQFFW-KCUYAVOOSA-N. The full InChI is InChI=1S/C80H95N15O24S2/c81-80(82)84-33-15-25-51-71(111)86-44-62(98)88-56(39-65(103)104)76(116)91-53(36-45-16-5-1-6-17-45)74(114)90-52(73(113)89-51)24-13-14-32-83-72(112)54(37-63(99)100)92-77(117)57(40-66(105)106)94-79(119)59(42-68(109)110)95-78(118)58(41-67(107)108)93-75(115)55(38-64(101)102)87-61(97)31-35-121-120-34-30-60(96)85-43-46-26-28-50(29-27-46)70(49-22-11-4-12-23-49)69(47-18-7-2-8-19-47)48-20-9-3-10-21-48/h1-12,16-23,26-29,51-59H,13-15,24-25,30-44H2,(H,83,112)(H,85,96)(H,86,111)(H,87,97)(H,88,98)(H,89,113)(H,90,114)(H,91,116)(H,92,117)(H,93,115)(H,94,119)(H,95,118)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H4,81,82,84)/t51?,52?,53-,54+,55+,56+,57+,58+,59+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid has a molecular weight of 1714.85 g/mol, XLogP of -0.39, 46 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid is sourced from PubChem (CID 118265371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).