(2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C72H111N11O15 — CID 126567117

About (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 126567117) has the molecular formula C72H111N11O15 and a molecular weight of 1370.74 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 126567117
• Molecular Formula: C72H111N11O15
• Molecular Weight: 1370.74 g/mol
• Exact Mass: 1369.83
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCc1ccc(N(C)C(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc2)cc1)C(C)C
• InChI: InChI=1S/C72H111N11O15/c1-18-46(8)61(56(95-16)41-57(84)83-38-23-27-55(83)62(96-17)47(9)63(85)77-54(68(90)91)40-49-24-20-19-21-25-49)82(15)67(89)59(44(4)5)78-66(88)60(45(6)7)80(13)39-36-48-30-34-52(35-31-48)81(14)71(94)97-42-50-28-32-51(33-29-50)75-64(86)53(26-22-37-74-69(73)92)76-65(87)58(43(2)3)79-70(93)98-72(10,11)12/h19-21,24-25,28-35,43-47,53-56,58-62H,18,22-23,26-27,36-42H2,1-17H3,(H,75,86)(H,76,87)(H,77,85)(H,78,88)(H,79,93)(H,90,91)(H3,73,74,92)/t46-,47+,53?,54-,55?,56+,58?,59?,60?,61-,62+/m0/s1
• InChIKey: CYKBNZWPXBWMAG-MWHAEJKXSA-N
• XLogP: 7.25
• TPSA: 339.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1370.74
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 126567117) is (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCc1ccc(N(C)C(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc2)cc1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is CYKBNZWPXBWMAG-MWHAEJKXSA-N. The full InChI is InChI=1S/C72H111N11O15/c1-18-46(8)61(56(95-16)41-57(84)83-38-23-27-55(83)62(96-17)47(9)63(85)77-54(68(90)91)40-49-24-20-19-21-25-49)82(15)67(89)59(44(4)5)78-66(88)60(45(6)7)80(13)39-36-48-30-34-52(35-31-48)81(14)71(94)97-42-50-28-32-51(33-29-50)75-64(86)53(26-22-37-74-69(73)92)76-65(87)58(43(2)3)79-70(93)98-72(10,11)12/h19-21,24-25,28-35,43-47,53-56,58-62H,18,22-23,26-27,36-42H2,1-17H3,(H,75,86)(H,76,87)(H,77,85)(H,78,88)(H,79,93)(H,90,91)(H3,73,74,92)/t46-,47+,53?,54-,55?,56+,58?,59?,60?,61-,62+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1370.74 g/mol, XLogP of 7.25, 37 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[2-[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 126567117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).