(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid

C53H80N8O11S — CID 159831957

IUPAC(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
SMILESC#CCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)N)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C53H80N8O11S/c1-13-15-18-25-71-61(51(68)45(32(5)14-2)59-49(67)41-19-16-17-24-60(41)12)42(31(3)4)28-44(72-36(9)62)50-58-40(30-73-50)48(66)57-39(29-53(10,11)52(69)70)27-37-20-22-38(23-21-37)56-46(64)33(6)26-43(63)35(8)55-47(65)34(7)54/h1,20-23,30-35,39,41-42,44-45H,14-19,24-29,54H2,2-12H3,(H,55,65)(H,56,64)(H,57,66)(H,59,67)(H,69,70)/t32-,33+,34-,35-,39-,41+,42+,44+,45-/m0/s1
InChIKeyUTECWAZLFIVZKP-VWRXVGFISA-N
MW1037.33 g/mol
LogP5.58
Rot. Bonds29

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid (PubChem CID 159831957) has the molecular formula C53H80N8O11S and a molecular weight of 1037.33 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
PubChem CID159831957
Molecular FormulaC53H80N8O11S
Molecular Weight1037.33 g/mol
Exact Mass1036.57
IUPAC Name(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
SMILESC#CCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)N)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C53H80N8O11S/c1-13-15-18-25-71-61(51(68)45(32(5)14-2)59-49(67)41-19-16-17-24-60(41)12)42(31(3)4)28-44(72-36(9)62)50-58-40(30-73-50)48(66)57-39(29-53(10,11)52(69)70)27-37-20-22-38(23-21-37)56-46(64)33(6)26-43(63)35(8)55-47(65)34(7)54/h1,20-23,30-35,39,41-42,44-45H,14-19,24-29,54H2,2-12H3,(H,55,65)(H,56,64)(H,57,66)(H,59,67)(H,69,70)/t32-,33+,34-,35-,39-,41+,42+,44+,45-/m0/s1
InChIKeyUTECWAZLFIVZKP-VWRXVGFISA-N
XLogP5.58
TPSA268.76 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001037.33
LogP ≤ 55.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
CID 162529975
(4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid
CID 163583852
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
CID 160611828
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
CID 161021867
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid
CID 147070387
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid
CID 157069885
[(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate
CID 162529933
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
CID 168969039
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid
CID 167078062
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(carboxymethylamino)phenyl]-2,2-dimethylpentanoic acid
CID 168969175
(4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid
CID 162349951
(4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid
CID 165017068

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid?
The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid (CID 159831957) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid is C#CCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)N)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid?
The InChIKey is UTECWAZLFIVZKP-VWRXVGFISA-N. The full InChI is InChI=1S/C53H80N8O11S/c1-13-15-18-25-71-61(51(68)45(32(5)14-2)59-49(67)41-19-16-17-24-60(41)12)42(31(3)4)28-44(72-36(9)62)50-58-40(30-73-50)48(66)57-39(29-53(10,11)52(69)70)27-37-20-22-38(23-21-37)56-46(64)33(6)26-43(63)35(8)55-47(65)34(7)54/h1,20-23,30-35,39,41-42,44-45H,14-19,24-29,54H2,2-12H3,(H,55,65)(H,56,64)(H,57,66)(H,59,67)(H,69,70)/t32-,33+,34-,35-,39-,41+,42+,44+,45-/m0/s1.
What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid?
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 1037.33 g/mol, XLogP of 5.58, 29 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 159831957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).