(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-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid

C44H68N6O8S — CID 168969287

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-amino-6-methylcyclohexa-1,3-dien-1-yl)-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](CC2=CC=C(N)CC2C)CC(C)(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C44H68N6O8S/c1-11-13-16-21-57-50(42(54)38(28(5)12-2)48-40(53)35-17-14-15-20-49(35)10)36(27(3)4)24-37(58-30(7)51)41-47-34(26-59-41)39(52)46-33(25-44(8,9)43(55)56)23-31-18-19-32(45)22-29(31)6/h1,18-19,26-29,33,35-38H,12-17,20-25,45H2,2-10H3,(H,46,52)(H,48,53)(H,55,56)/t28-,29?,33-,35+,36+,37+,38-/m0/s1
InChIKeyWPJROGYGNUOJCW-QIXPTKCGSA-N
MW841.13 g/mol
LogP6.15
Rot. Bonds22

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-amino-6-methylcyclohexa-1,3-dien-1-yl)-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-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid (PubChem CID 168969287) has the molecular formula C44H68N6O8S and a molecular weight of 841.13 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-amino-6-methylcyclohexa-1,3-dien-1-yl)-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-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
PubChem CID168969287
Molecular FormulaC44H68N6O8S
Molecular Weight841.13 g/mol
Exact Mass840.48
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-amino-6-methylcyclohexa-1,3-dien-1-yl)-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](CC2=CC=C(N)CC2C)CC(C)(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C44H68N6O8S/c1-11-13-16-21-57-50(42(54)38(28(5)12-2)48-40(53)35-17-14-15-20-49(35)10)36(27(3)4)24-37(58-30(7)51)41-47-34(26-59-41)39(52)46-33(25-44(8,9)43(55)56)23-31-18-19-32(45)22-29(31)6/h1,18-19,26-29,33,35-38H,12-17,20-25,45H2,2-10H3,(H,46,52)(H,48,53)(H,55,56)/t28-,29?,33-,35+,36+,37+,38-/m0/s1
InChIKeyWPJROGYGNUOJCW-QIXPTKCGSA-N
XLogP6.15
TPSA193.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.13
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-amino-6-methylcyclohexa-1,3-dien-1-yl)-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

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-amino-6-methylcyclohexa-1,3-dien-1-yl)-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-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid (CID 168969287) 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-amino-6-methylcyclohexa-1,3-dien-1-yl)-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-amino-6-methylcyclohexa-1,3-dien-1-yl)-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-amino-6-methylcyclohexa-1,3-dien-1-yl)-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](CC2=CC=C(N)CC2C)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-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid?
The InChIKey is WPJROGYGNUOJCW-QIXPTKCGSA-N. The full InChI is InChI=1S/C44H68N6O8S/c1-11-13-16-21-57-50(42(54)38(28(5)12-2)48-40(53)35-17-14-15-20-49(35)10)36(27(3)4)24-37(58-30(7)51)41-47-34(26-59-41)39(52)46-33(25-44(8,9)43(55)56)23-31-18-19-32(45)22-29(31)6/h1,18-19,26-29,33,35-38H,12-17,20-25,45H2,2-10H3,(H,46,52)(H,48,53)(H,55,56)/t28-,29?,33-,35+,36+,37+,38-/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-amino-6-methylcyclohexa-1,3-dien-1-yl)-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-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid has a molecular weight of 841.13 g/mol, XLogP of 6.15, 22 rotatable bonds, 4 hydrogen bond donors, and 11 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-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 168969287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).