(3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide

C40H76N8O6S — CID 155121119

IUPAC(3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide
SMILESCCCCCC[C@@H](OC[C@@H](C)NC(=O)C(CN(C)CCCN)NC(=O)C(CN)NC(=O)C(NC)C1CCCCCC1)C(C)C(=O)N(C)C1SC1(C=O)CCC
InChIInChI=1S/C40H76N8O6S/c1-8-10-11-16-20-33(29(4)38(53)48(7)39-40(27-49,55-39)21-9-2)54-26-28(3)44-36(51)32(25-47(6)23-17-22-41)46-35(50)31(24-42)45-37(52)34(43-5)30-18-14-12-13-15-19-30/h27-34,39,43H,8-26,41-42H2,1-7H3,(H,44,51)(H,45,52)(H,46,50)/t28-,29?,31?,32?,33-,34?,39?,40?/m1/s1
InChIKeyPCHPKWUWOCPPOT-VRNXNNALSA-N
MW797.16 g/mol
LogP2.52
Rot. Bonds28

About (3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide

(3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide (PubChem CID 155121119) has the molecular formula C40H76N8O6S and a molecular weight of 797.16 g/mol. Its IUPAC name is (3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide.

Molecular Properties

Compound Name(3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide
PubChem CID155121119
Molecular FormulaC40H76N8O6S
Molecular Weight797.16 g/mol
Exact Mass796.56
IUPAC Name(3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide
SMILESCCCCCC[C@@H](OC[C@@H](C)NC(=O)C(CN(C)CCCN)NC(=O)C(CN)NC(=O)C(NC)C1CCCCCC1)C(C)C(=O)N(C)C1SC1(C=O)CCC
InChIInChI=1S/C40H76N8O6S/c1-8-10-11-16-20-33(29(4)38(53)48(7)39-40(27-49,55-39)21-9-2)54-26-28(3)44-36(51)32(25-47(6)23-17-22-41)46-35(50)31(24-42)45-37(52)34(43-5)30-18-14-12-13-15-19-30/h27-34,39,43H,8-26,41-42H2,1-7H3,(H,44,51)(H,45,52)(H,46,50)/t28-,29?,31?,32?,33-,34?,39?,40?/m1/s1
InChIKeyPCHPKWUWOCPPOT-VRNXNNALSA-N
XLogP2.52
TPSA201.22 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.16
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide with MolForge

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Related Compounds

(2R,3R)-3-[(2R)-2-[[(2S)-3-[3-(aminomethyl)cyclobutyl]oxy-2-methylpropanoyl]amino]propoxy]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethylnonanamide
CID 138479023
(2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide
CID 138478973
[(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate
CID 155228365
[(2R,3S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate
CID 138478642
[(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate
CID 155228503
1-(aminomethyl)-N-octan-2-ylcyclobutane-1-carboxamide
CID 80587125
(2S)-2-(dimethylamino)-N-[(2R)-heptan-2-yl]-3-methylbutanamide
CID 97027520
2-(dimethylamino)-N-heptan-2-yl-3-methylbutanamide
CID 71878401
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide
CID 175961701
2-[3-aminopropyl(cyclopropyl)amino]-N-pentan-2-ylpropanamide
CID 43137511
N-(6-aminohexan-2-yl)octanamide
CID 123172105
2-(3-aminocyclohexyl)-N-heptan-2-ylpropanamide
CID 106592721

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide?
The IUPAC name of (3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide (CID 155121119) is (3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide.
What is the SMILES notation for (3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide?
The canonical SMILES for (3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide is CCCCCC[C@@H](OC[C@@H](C)NC(=O)C(CN(C)CCCN)NC(=O)C(CN)NC(=O)C(NC)C1CCCCCC1)C(C)C(=O)N(C)C1SC1(C=O)CCC.
What is the InChIKey of (3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide?
The InChIKey is PCHPKWUWOCPPOT-VRNXNNALSA-N. The full InChI is InChI=1S/C40H76N8O6S/c1-8-10-11-16-20-33(29(4)38(53)48(7)39-40(27-49,55-39)21-9-2)54-26-28(3)44-36(51)32(25-47(6)23-17-22-41)46-35(50)31(24-42)45-37(52)34(43-5)30-18-14-12-13-15-19-30/h27-34,39,43H,8-26,41-42H2,1-7H3,(H,44,51)(H,45,52)(H,46,50)/t28-,29?,31?,32?,33-,34?,39?,40?/m1/s1.
What are the key properties of (3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide?
(3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide has a molecular weight of 797.16 g/mol, XLogP of 2.52, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R)-2-[[2-[[3-amino-2-[[2-cycloheptyl-2-(methylamino)acetyl]amino]propanoyl]amino]-3-[3-aminopropyl(methyl)amino]propanoyl]amino]propoxy]-N-(3-formyl-3-propylthiiran-2-yl)-N,2-dimethylnonanamide is sourced from PubChem (CID 155121119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).