(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

C60H84N8O12S — CID 161021867

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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]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)CCC(=O)[C@H](Cc3ccccc3)NC(=O)CCC(=O)CN)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C60H84N8O12S/c1-10-12-18-31-79-68(58(76)54(39(5)11-2)66-56(75)48-21-16-17-30-67(48)9)49(38(3)4)34-51(80-40(6)69)57-65-47(37-81-57)55(74)63-44(35-60(7,8)59(77)78)32-42-22-24-43(25-23-42)62-52(72)29-27-50(71)46(33-41-19-14-13-15-20-41)64-53(73)28-26-45(70)36-61/h1,13-15,19-20,22-25,37-39,44,46,48-49,51,54H,11-12,16-18,21,26-36,61H2,2-9H3,(H,62,72)(H,63,74)(H,64,73)(H,66,75)(H,77,78)/t39-,44-,46-,48+,49+,51+,54-/m0/s1
InChIKeyTYMFFKAUOKUCSA-RNVMWEEPSA-N
MW1141.44 g/mol
LogP6.52
Rot. Bonds34

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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid (PubChem CID 161021867) has the molecular formula C60H84N8O12S and a molecular weight of 1141.44 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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
PubChem CID161021867
Molecular FormulaC60H84N8O12S
Molecular Weight1141.44 g/mol
Exact Mass1140.59
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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]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)CCC(=O)[C@H](Cc3ccccc3)NC(=O)CCC(=O)CN)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C60H84N8O12S/c1-10-12-18-31-79-68(58(76)54(39(5)11-2)66-56(75)48-21-16-17-30-67(48)9)49(38(3)4)34-51(80-40(6)69)57-65-47(37-81-57)55(74)63-44(35-60(7,8)59(77)78)32-42-22-24-43(25-23-42)62-52(72)29-27-50(71)46(33-41-19-14-13-15-20-41)64-53(73)28-26-45(70)36-61/h1,13-15,19-20,22-25,37-39,44,46,48-49,51,54H,11-12,16-18,21,26-36,61H2,2-9H3,(H,62,72)(H,63,74)(H,64,73)(H,66,75)(H,77,78)/t39-,44-,46-,48+,49+,51+,54-/m0/s1
InChIKeyTYMFFKAUOKUCSA-RNVMWEEPSA-N
XLogP6.52
TPSA285.83 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.44
LogP ≤ 56.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid with MolForge

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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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
CID 160611828
(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-[[(2R)-2-amino-4-carboxybutanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
CID 162529975
(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
(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
(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-[[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
[(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-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)-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
(2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 162903947

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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid (CID 161021867) 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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]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)CCC(=O)[C@H](Cc3ccccc3)NC(=O)CCC(=O)CN)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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid?
The InChIKey is TYMFFKAUOKUCSA-RNVMWEEPSA-N. The full InChI is InChI=1S/C60H84N8O12S/c1-10-12-18-31-79-68(58(76)54(39(5)11-2)66-56(75)48-21-16-17-30-67(48)9)49(38(3)4)34-51(80-40(6)69)57-65-47(37-81-57)55(74)63-44(35-60(7,8)59(77)78)32-42-22-24-43(25-23-42)62-52(72)29-27-50(71)46(33-41-19-14-13-15-20-41)64-53(73)28-26-45(70)36-61/h1,13-15,19-20,22-25,37-39,44,46,48-49,51,54H,11-12,16-18,21,26-36,61H2,2-9H3,(H,62,72)(H,63,74)(H,64,73)(H,66,75)(H,77,78)/t39-,44-,46-,48+,49+,51+,54-/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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 1141.44 g/mol, XLogP of 6.52, 34 rotatable bonds, 6 hydrogen bond donors, and 15 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-[[(5S)-5-[(5-amino-4-oxopentanoyl)amino]-4-oxo-6-phenylhexanoyl]amino]phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 161021867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).