(2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid

C66H101N11O12S — CID 159565811

About (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid (PubChem CID 159565811) has the molecular formula C66H101N11O12S and a molecular weight of 1272.67 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid
• PubChem CID: 159565811
• Molecular Formula: C66H101N11O12S
• Molecular Weight: 1272.67 g/mol
• Exact Mass: 1271.74
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C(CCCCN)CC(C)=O)C(C)C)cc1)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C66H101N11O12S/c1-12-41(6)51(35-56(80)66(9)27-16-30-76(66)10)62(84)77(11)54(39(2)3)36-52(61-73-53(38-90-61)60(83)72-50(31-42(7)63(85)86)33-44-19-23-48(68)24-20-44)74-65(88)89-37-45-21-25-49(26-22-45)71-58(81)47(18-15-29-70-64(69)87)34-55(79)57(40(4)5)75-59(82)46(32-43(8)78)17-13-14-28-67/h19-26,38-42,46-47,50-52,54,57H,12-18,27-37,67-68H2,1-11H3,(H,71,81)(H,72,83)(H,74,88)(H,75,82)(H,85,86)(H3,69,70,87)/t41-,42-,46?,47+,50+,51-,52+,54+,57-,66+/m0/s1
• InChIKey: OKCHPDDBXUOFOK-RCANGCKJSA-N
• XLogP: 7.95
• TPSA: 357.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1272.67
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid (CID 159565811) is (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid is CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C(CCCCN)CC(C)=O)C(C)C)cc1)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid?

The InChIKey is OKCHPDDBXUOFOK-RCANGCKJSA-N. The full InChI is InChI=1S/C66H101N11O12S/c1-12-41(6)51(35-56(80)66(9)27-16-30-76(66)10)62(84)77(11)54(39(2)3)36-52(61-73-53(38-90-61)60(83)72-50(31-42(7)63(85)86)33-44-19-23-48(68)24-20-44)74-65(88)89-37-45-21-25-49(26-22-45)71-58(81)47(18-15-29-70-64(69)87)34-55(79)57(40(4)5)75-59(82)46(32-43(8)78)17-13-14-28-67/h19-26,38-42,46-47,50-52,54,57H,12-18,27-37,67-68H2,1-11H3,(H,71,81)(H,72,83)(H,74,88)(H,75,82)(H,85,86)(H3,69,70,87)/t41-,42-,46?,47+,50+,51-,52+,54+,57-,66+/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid has a molecular weight of 1272.67 g/mol, XLogP of 7.95, 39 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid is sourced from PubChem (CID 159565811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).