[4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate

Name: [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C71H110N10O13S — CID 157226840

IUPAC[4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate

SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(=O)[C@H](C)N)C(C)C)cc1)C(C)C

InChIInChI=1S/C71H110N10O13S/c1-14-45(6)63(59(92-12)41-61(86)81-34-21-26-55(81)64(93-13)46(7)56(82)39-52(67-75-33-35-95-67)36-48-22-16-15-17-23-48)80(11)68(89)54(43(2)3)40-60(85)71(9,10)79-70(91)94-42-49-27-29-53(30-28-49)77-65(87)51(25-20-32-76-69(74)90)38-58(84)62(44(4)5)78-66(88)50(24-18-19-31-72)37-57(83)47(8)73/h15-17,22-23,27-30,33,35,43-47,50-52,54-55,59,62-64H,14,18-21,24-26,31-32,34,36-42,72-73H2,1-13H3,(H,77,87)(H,78,88)(H,79,91)(H3,74,76,90)/t45-,46-,47-,50+,51+,52+,54-,55-,59+,62-,63-,64+/m0/s1

InChIKeyKRDBKGXDCVNCIL-DNOZNHCESA-N

MW1343.78 g/mol

LogP8.44

Rot. Bonds43

About [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate

[4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate (PubChem CID 157226840) has the molecular formula C71H110N10O13S and a molecular weight of 1343.78 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate.

Molecular Properties

Compound Name	[4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate
PubChem CID	157226840
Molecular Formula	C71H110N10O13S
Molecular Weight	1343.78 g/mol
Exact Mass	1342.80
IUPAC Name	[4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate
SMILES	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(=O)[C@H](C)N)C(C)C)cc1)C(C)C
InChI	InChI=1S/C71H110N10O13S/c1-14-45(6)63(59(92-12)41-61(86)81-34-21-26-55(81)64(93-13)46(7)56(82)39-52(67-75-33-35-95-67)36-48-22-16-15-17-23-48)80(11)68(89)54(43(2)3)40-60(85)71(9,10)79-70(91)94-42-49-27-29-53(30-28-49)77-65(87)51(25-20-32-76-69(74)90)38-58(84)62(44(4)5)78-66(88)50(24-18-19-31-72)37-57(83)47(8)73/h15-17,22-23,27-30,33,35,43-47,50-52,54-55,59,62-64H,14,18-21,24-26,31-32,34,36-42,72-73H2,1-13H3,(H,77,87)(H,78,88)(H,79,91)(H3,74,76,90)/t45-,46-,47-,50+,51+,52+,54-,55-,59+,62-,63-,64+/m0/s1
InChIKey	KRDBKGXDCVNCIL-DNOZNHCESA-N
XLogP	8.44
TPSA	343.94 Å²
H-Bond Donors	7
H-Bond Acceptors	17
Rotatable Bonds	43
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1343.78
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The IUPAC name of [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate (CID 157226840) is [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The canonical SMILES for [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(=O)[C@H](C)N)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The InChIKey is KRDBKGXDCVNCIL-DNOZNHCESA-N. The full InChI is InChI=1S/C71H110N10O13S/c1-14-45(6)63(59(92-12)41-61(86)81-34-21-26-55(81)64(93-13)46(7)56(82)39-52(67-75-33-35-95-67)36-48-22-16-15-17-23-48)80(11)68(89)54(43(2)3)40-60(85)71(9,10)79-70(91)94-42-49-27-29-53(30-28-49)77-65(87)51(25-20-32-76-69(74)90)38-58(84)62(44(4)5)78-66(88)50(24-18-19-31-72)37-57(83)47(8)73/h15-17,22-23,27-30,33,35,43-47,50-52,54-55,59,62-64H,14,18-21,24-26,31-32,34,36-42,72-73H2,1-13H3,(H,77,87)(H,78,88)(H,79,91)(H3,74,76,90)/t45-,46-,47-,50+,51+,52+,54-,55-,59+,62-,63-,64+/m0/s1.

What are the key properties of [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

Where does this data come from?

All data for [4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 157226840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).