(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C72H109N9O18 — CID 148790599

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 148790599) has the molecular formula C72H109N9O18 and a molecular weight of 1388.71 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 148790599
• Molecular Formula: C72H109N9O18
• Molecular Weight: 1388.71 g/mol
• Exact Mass: 1387.79
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C72H109N9O18/c1-14-46(8)65(57(96-12)41-61(87)80-37-23-27-54(80)66(97-13)47(9)67(89)76-53(70(92)93)38-48-24-18-17-19-25-48)78(10)69(91)52(43(2)3)40-56(83)64(45(6)7)79(11)72(95)98-42-49-30-32-51(33-31-49)75-68(90)50(26-22-36-74-71(73)94)39-55(82)63(44(4)5)77-58(84)28-20-15-16-21-29-62(88)99-81-59(85)34-35-60(81)86/h17-19,24-25,30-33,43-47,50,52-54,57,63-66H,14-16,20-23,26-29,34-42H2,1-13H3,(H,75,90)(H,76,89)(H,77,84)(H,92,93)(H3,73,74,94)/t46-,47+,50?,52-,53-,54-,57+,63-,64-,65-,66+/m0/s1
• InChIKey: OMBWQWLNSUTAOA-BJIHZHKISA-N
• XLogP: 7.29
• TPSA: 366.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 43
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1388.71
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	6
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 (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 148790599) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is OMBWQWLNSUTAOA-BJIHZHKISA-N. The full InChI is InChI=1S/C72H109N9O18/c1-14-46(8)65(57(96-12)41-61(87)80-37-23-27-54(80)66(97-13)47(9)67(89)76-53(70(92)93)38-48-24-18-17-19-25-48)78(10)69(91)52(43(2)3)40-56(83)64(45(6)7)79(11)72(95)98-42-49-30-32-51(33-31-49)75-68(90)50(26-22-36-74-71(73)94)39-55(82)63(44(4)5)77-58(84)28-20-15-16-21-29-62(88)99-81-59(85)34-35-60(81)86/h17-19,24-25,30-33,43-47,50,52-54,57,63-66H,14-16,20-23,26-29,34-42H2,1-13H3,(H,75,90)(H,76,89)(H,77,84)(H,92,93)(H3,73,74,94)/t46-,47+,50?,52-,53-,54-,57+,63-,64-,65-,66+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1388.71 g/mol, XLogP of 7.29, 43 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 148790599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).