(3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide

C39H60N6O5 — CID 70440984

IUPAC(3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(=O)N(CN1C=CC=CC1)[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](CO)CCCCN
InChIInChI=1S/C39H60N6O5/c1-27(2)21-34(43-38(49)33(41)23-30-15-12-14-29-13-6-7-17-32(29)30)39(50)45(26-44-19-10-5-11-20-44)35(22-28(3)4)36(47)24-37(48)42-31(25-46)16-8-9-18-40/h5-7,10-15,17,19,27-28,31,33-36,46-47H,8-9,16,18,20-26,40-41H2,1-4H3,(H,42,48)(H,43,49)/t31-,33-,34-,35-,36-/m0/s1
InChIKeyUKLUUXLRKGGHSL-AWSJBNSNSA-N
MW692.95 g/mol
LogP3.18
Rot. Bonds21

About (3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide

(3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide (PubChem CID 70440984) has the molecular formula C39H60N6O5 and a molecular weight of 692.95 g/mol. Its IUPAC name is (3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide.

Molecular Properties

Compound Name(3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide
PubChem CID70440984
Molecular FormulaC39H60N6O5
Molecular Weight692.95 g/mol
Exact Mass692.46
IUPAC Name(3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(=O)N(CN1C=CC=CC1)[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](CO)CCCCN
InChIInChI=1S/C39H60N6O5/c1-27(2)21-34(43-38(49)33(41)23-30-15-12-14-29-13-6-7-17-32(29)30)39(50)45(26-44-19-10-5-11-20-44)35(22-28(3)4)36(47)24-37(48)42-31(25-46)16-8-9-18-40/h5-7,10-15,17,19,27-28,31,33-36,46-47H,8-9,16,18,20-26,40-41H2,1-4H3,(H,42,48)(H,43,49)/t31-,33-,34-,35-,36-/m0/s1
InChIKeyUKLUUXLRKGGHSL-AWSJBNSNSA-N
XLogP3.18
TPSA174.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 53.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide with MolForge

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Related Compounds

(3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride
CID 70460039
methyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 70440596
methyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate;hydrochloride
CID 70440595
N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 70440718
(3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide
CID 70460673
[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride
CID 54765253
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 145458418
2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 19946636
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 19943457
(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 10374171
(3S)-4-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 70460093

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide?
The IUPAC name of (3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide (CID 70440984) is (3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide.
What is the SMILES notation for (3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide?
The canonical SMILES for (3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(=O)N(CN1C=CC=CC1)[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](CO)CCCCN.
What is the InChIKey of (3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide?
The InChIKey is UKLUUXLRKGGHSL-AWSJBNSNSA-N. The full InChI is InChI=1S/C39H60N6O5/c1-27(2)21-34(43-38(49)33(41)23-30-15-12-14-29-13-6-7-17-32(29)30)39(50)45(26-44-19-10-5-11-20-44)35(22-28(3)4)36(47)24-37(48)42-31(25-46)16-8-9-18-40/h5-7,10-15,17,19,27-28,31,33-36,46-47H,8-9,16,18,20-26,40-41H2,1-4H3,(H,42,48)(H,43,49)/t31-,33-,34-,35-,36-/m0/s1.
What are the key properties of (3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide?
(3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide has a molecular weight of 692.95 g/mol, XLogP of 3.18, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide is sourced from PubChem (CID 70440984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).