(6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid

C37H59N7O10 — CID 57037806

IUPAC(6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid
SMILES[2H]N(CC(=O)NC(CCCC(N)(C(=O)O)C(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CCCCCCCCCCC)C(N)=O)C(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C37H59N7O10/c1-3-4-5-6-7-8-9-10-14-19-30(46)42-25(2)34(50)44-28(33(39)49)20-21-29(45)37(40,35(51)52)22-15-18-27(32(38)48)43-31(47)23-41-36(53)54-24-26-16-12-11-13-17-26/h11-13,16-17,25,27-28H,3-10,14-15,18-24,40H2,1-2H3,(H2,38,48)(H2,39,49)(H,41,53)(H,42,46)(H,43,47)(H,44,50)(H,51,52)/t25-,27?,28+,37?/m0/s1/i/hD
InChIKeyJBAVTJVHBHQGSZ-NQKMGSJQSA-N
MW762.92 g/mol
LogP1.58
Rot. Bonds29

About (6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid

(6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid (PubChem CID 57037806) has the molecular formula C37H59N7O10 and a molecular weight of 762.92 g/mol. Its IUPAC name is (6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid.

Molecular Properties

Compound Name(6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid
PubChem CID57037806
Molecular FormulaC37H59N7O10
Molecular Weight762.92 g/mol
Exact Mass762.44
IUPAC Name(6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid
SMILES[2H]N(CC(=O)NC(CCCC(N)(C(=O)O)C(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CCCCCCCCCCC)C(N)=O)C(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C37H59N7O10/c1-3-4-5-6-7-8-9-10-14-19-30(46)42-25(2)34(50)44-28(33(39)49)20-21-29(45)37(40,35(51)52)22-15-18-27(32(38)48)43-31(47)23-41-36(53)54-24-26-16-12-11-13-17-26/h11-13,16-17,25,27-28H,3-10,14-15,18-24,40H2,1-2H3,(H2,38,48)(H2,39,49)(H,41,53)(H,42,46)(H,43,47)(H,44,50)(H,51,52)/t25-,27?,28+,37?/m0/s1/i/hD
InChIKeyJBAVTJVHBHQGSZ-NQKMGSJQSA-N
XLogP1.58
TPSA292.20 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 51.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid with MolForge

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Related Compounds

(6R)-2-amino-2-[5-amino-4-[[(2R)-2-(deuterioamino)propanoyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-oxoheptanedioic acid
CID 57224646
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate
CID 10699384
(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 101061468
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate
CID 91071144
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide
CID 46865228
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089

Frequently Asked Questions

What is the IUPAC name of (6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid?
The IUPAC name of (6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid (CID 57037806) is (6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid.
What is the SMILES notation for (6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid?
The canonical SMILES for (6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid is [2H]N(CC(=O)NC(CCCC(N)(C(=O)O)C(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CCCCCCCCCCC)C(N)=O)C(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of (6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid?
The InChIKey is JBAVTJVHBHQGSZ-NQKMGSJQSA-N. The full InChI is InChI=1S/C37H59N7O10/c1-3-4-5-6-7-8-9-10-14-19-30(46)42-25(2)34(50)44-28(33(39)49)20-21-29(45)37(40,35(51)52)22-15-18-27(32(38)48)43-31(47)23-41-36(53)54-24-26-16-12-11-13-17-26/h11-13,16-17,25,27-28H,3-10,14-15,18-24,40H2,1-2H3,(H2,38,48)(H2,39,49)(H,41,53)(H,42,46)(H,43,47)(H,44,50)(H,51,52)/t25-,27?,28+,37?/m0/s1/i/hD.
What are the key properties of (6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid?
(6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid has a molecular weight of 762.92 g/mol, XLogP of 1.58, 29 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid is sourced from PubChem (CID 57037806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).