[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate

C70H108N12O17 — CID 90275499

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate (PubChem CID 90275499) has the molecular formula C70H108N12O17 and a molecular weight of 1389.70 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 90275499
• Molecular Formula: C70H108N12O17
• Molecular Weight: 1389.70 g/mol
• Exact Mass: 1388.80
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(OC)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C70H108N12O17/c1-17-43(8)62(80(12)68(92)60(41(4)5)78-67(91)61(42(6)7)79(10)11)54(97-15)36-58(87)82-38-48(35-50(82)63(98-16)44(9)64(88)73-37-51(83)46-26-29-52(95-13)53(34-46)96-14)75-70(94)99-39-45-24-27-47(28-25-45)74-65(89)49(22-21-32-72-69(71)93)76-66(90)59(40(2)3)77-55(84)23-19-18-20-33-81-56(85)30-31-57(81)86/h24-31,34,40-44,48-50,54,59-63H,17-23,32-33,35-39H2,1-16H3,(H,73,88)(H,74,89)(H,75,94)(H,76,90)(H,77,84)(H,78,91)(H3,71,72,93)/t43-,44+,48-,49-,50-,54+,59-,60-,61-,62-,63+/m0/s1
• InChIKey: ICBROQXDDCIXQM-UIRJDHIQSA-N
• XLogP: 4.05
• TPSA: 374.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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 [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate (CID 90275499) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(OC)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate?

The InChIKey is ICBROQXDDCIXQM-UIRJDHIQSA-N. The full InChI is InChI=1S/C70H108N12O17/c1-17-43(8)62(80(12)68(92)60(41(4)5)78-67(91)61(42(6)7)79(10)11)54(97-15)36-58(87)82-38-48(35-50(82)63(98-16)44(9)64(88)73-37-51(83)46-26-29-52(95-13)53(34-46)96-14)75-70(94)99-39-45-24-27-47(28-25-45)74-65(89)49(22-21-32-72-69(71)93)76-66(90)59(40(2)3)77-55(84)23-19-18-20-33-81-56(85)30-31-57(81)86/h24-31,34,40-44,48-50,54,59-63H,17-23,32-33,35-39H2,1-16H3,(H,73,88)(H,74,89)(H,75,94)(H,76,90)(H,77,84)(H,78,91)(H3,71,72,93)/t43-,44+,48-,49-,50-,54+,59-,60-,61-,62-,63+/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 1389.70 g/mol, XLogP of 4.05, 41 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90275499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).