[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C78H121N11O17S — CID 172918189

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 172918189) has the molecular formula C78H121N11O17S and a molecular weight of 1516.95 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 172918189
• Molecular Formula: C78H121N11O17S
• Molecular Weight: 1516.95 g/mol
• Exact Mass: 1515.87
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• 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](C)/C(=N/O)c1cccc(OC)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SCC3(CC(=O)NC)CC3)C2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C78H121N11O17S/c1-17-49(8)70(61(104-15)41-65(94)88-37-23-27-58(88)71(105-16)50(9)72(96)82-51(10)68(85-102)53-24-21-26-56(38-53)103-14)86(12)74(98)57(46(2)3)40-60(91)69(48(6)7)87(13)77(101)106-44-52-29-31-55(32-30-52)83-73(97)54(25-22-35-81-76(79)100)39-59(90)67(47(4)5)84-63(92)28-19-18-20-36-89-66(95)42-62(75(89)99)107-45-78(33-34-78)43-64(93)80-11/h21,24,26,29-32,38,46-51,54,57-58,61-62,67,69-71,102H,17-20,22-23,25,27-28,33-37,39-45H2,1-16H3,(H,80,93)(H,82,96)(H,83,97)(H,84,92)(H3,79,81,100)/b85-68-/t49-,50+,51+,54+,57-,58-,61+,62?,67-,69-,70-,71+/m0/s1
• InChIKey: ZOEJHHDPUSOYFS-PSLAZFEFSA-N
• XLogP: 8.26
• TPSA: 373.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1516.95
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 172918189) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate 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](C)/C(=N/O)c1cccc(OC)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SCC3(CC(=O)NC)CC3)C2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is ZOEJHHDPUSOYFS-PSLAZFEFSA-N. The full InChI is InChI=1S/C78H121N11O17S/c1-17-49(8)70(61(104-15)41-65(94)88-37-23-27-58(88)71(105-16)50(9)72(96)82-51(10)68(85-102)53-24-21-26-56(38-53)103-14)86(12)74(98)57(46(2)3)40-60(91)69(48(6)7)87(13)77(101)106-44-52-29-31-55(32-30-52)83-73(97)54(25-22-35-81-76(79)100)39-59(90)67(47(4)5)84-63(92)28-19-18-20-36-89-66(95)42-62(75(89)99)107-45-78(33-34-78)43-64(93)80-11/h21,24,26,29-32,38,46-51,54,57-58,61-62,67,69-71,102H,17-20,22-23,25,27-28,33-37,39-45H2,1-16H3,(H,80,93)(H,82,96)(H,83,97)(H,84,92)(H3,79,81,100)/b85-68-/t49-,50+,51+,54+,57-,58-,61+,62?,67-,69-,70-,71+/m0/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 1516.95 g/mol, XLogP of 8.26, 46 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 172918189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).