[4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate

C68H101Br2N9O15 — CID 159960845

About [4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate

[4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate (PubChem CID 159960845) has the molecular formula C68H101Br2N9O15 and a molecular weight of 1444.41 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate
• PubChem CID: 159960845
• Molecular Formula: C68H101Br2N9O15
• Molecular Weight: 1444.41 g/mol
• Exact Mass: 1441.58
• IUPAC Name: [4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C(Br)=C(Br)C2=O)C(C)C)cc1
• InChI: InChI=1S/C68H101Br2N9O15/c1-14-41(6)59(52(92-12)37-54(83)78-34-22-26-49(78)61(93-13)43(8)63(86)73-44(9)60(84)46-23-17-15-18-24-46)76(10)64(87)47(25-21-32-72-67(71)90)36-51(81)58(40(4)5)77(11)68(91)94-38-45-28-30-48(31-29-45)74-62(85)42(7)35-50(80)57(39(2)3)75-53(82)27-19-16-20-33-79-65(88)55(69)56(70)66(79)89/h15,17-18,23-24,28-31,39-44,47,49,52,57-61,84H,14,16,19-22,25-27,32-38H2,1-13H3,(H,73,86)(H,74,85)(H,75,82)(H3,71,72,90)/t41-,42+,43+,44+,47+,49?,52+,57-,58-,59-,60+,61+/m0/s1
• InChIKey: ODHOCIPPJSXLON-DHLLANMBSA-N
• XLogP: 8.07
• TPSA: 322.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1444.41
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate (CID 159960845) is [4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C(Br)=C(Br)C2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate?

The InChIKey is ODHOCIPPJSXLON-DHLLANMBSA-N. The full InChI is InChI=1S/C68H101Br2N9O15/c1-14-41(6)59(52(92-12)37-54(83)78-34-22-26-49(78)61(93-13)43(8)63(86)73-44(9)60(84)46-23-17-15-18-24-46)76(10)64(87)47(25-21-32-72-67(71)90)36-51(81)58(40(4)5)77(11)68(91)94-38-45-28-30-48(31-29-45)74-62(85)42(7)35-50(80)57(39(2)3)75-53(82)27-19-16-20-33-79-65(88)55(69)56(70)66(79)89/h15,17-18,23-24,28-31,39-44,47,49,52,57-61,84H,14,16,19-22,25-27,32-38H2,1-13H3,(H,73,86)(H,74,85)(H,75,82)(H3,71,72,90)/t41-,42+,43+,44+,47+,49?,52+,57-,58-,59-,60+,61+/m0/s1.

What are the key properties of [4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate?

[4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate has a molecular weight of 1444.41 g/mol, XLogP of 8.07, 39 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6R)-9-(carbamoylamino)-6-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2-methyl-4-oxononan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 159960845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).