methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C73H108N12O16 — CID 138724588

About methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 138724588) has the molecular formula C73H108N12O16 and a molecular weight of 1409.73 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 138724588
• Molecular Formula: C73H108N12O16
• Molecular Weight: 1409.73 g/mol
• Exact Mass: 1408.80
• IUPAC Name: methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)Cc1cccc(NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](C)NC(=O)CCCCCN3C(=O)CC(C)C3=O)cc2)c1
• InChI: InChI=1S/C73H108N12O16/c1-14-45(4)63(58(98-11)41-61(88)84-37-23-29-57(84)64(99-12)47(6)65(89)81-56(71(95)100-13)40-50-24-17-15-18-25-50)83(10)70(94)49(8)77-68(92)62(44(2)3)82(9)42-52-26-21-27-54(39-52)79-73(97)101-43-51-31-33-53(34-32-51)78-67(91)55(28-22-35-75-72(74)96)80-66(90)48(7)76-59(86)30-19-16-20-36-85-60(87)38-46(5)69(85)93/h15,17-18,21,24-27,31-34,39,44-49,55-58,62-64H,14,16,19-20,22-23,28-30,35-38,40-43H2,1-13H3,(H,76,86)(H,77,92)(H,78,91)(H,79,97)(H,80,90)(H,81,89)(H3,74,75,96)/t45-,46?,47?,48-,49-,55-,56-,57-,58+,62-,63-,64+/m0/s1
• InChIKey: GKECWNWYFMZZEF-JDTMEEIVSA-N
• XLogP: 5.55
• TPSA: 364.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1409.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 138724588) is methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)Cc1cccc(NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](C)NC(=O)CCCCCN3C(=O)CC(C)C3=O)cc2)c1.

What is the InChIKey of methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is GKECWNWYFMZZEF-JDTMEEIVSA-N. The full InChI is InChI=1S/C73H108N12O16/c1-14-45(4)63(58(98-11)41-61(88)84-37-23-29-57(84)64(99-12)47(6)65(89)81-56(71(95)100-13)40-50-24-17-15-18-25-50)83(10)70(94)49(8)77-68(92)62(44(2)3)82(9)42-52-26-21-27-54(39-52)79-73(97)101-43-51-31-33-53(34-32-51)78-67(91)55(28-22-35-75-72(74)96)80-66(90)48(7)76-59(86)30-19-16-20-36-85-60(87)38-46(5)69(85)93/h15,17-18,21,24-27,31-34,39,44-49,55-58,62-64H,14,16,19-20,22-23,28-30,35-38,40-43H2,1-13H3,(H,76,86)(H,77,92)(H,78,91)(H,79,97)(H,80,90)(H,81,89)(H3,74,75,96)/t45-,46?,47?,48-,49-,55-,56-,57-,58+,62-,63-,64+/m0/s1.

What are the key properties of methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 1409.73 g/mol, XLogP of 5.55, 40 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 138724588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).