(2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C37H52N8O6 — CID 53379522

IUPAC(2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C37H52N8O6/c1-24(2)21-29(32(47)40-28(15-9-10-18-38)34(49)45-19-16-37(17-20-45)35(50)43-36(51)44-37)42-33(48)30(23-26-13-7-4-8-14-26)41-31(46)27(39)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,38-39H2,1-2H3,(H,40,47)(H,41,46)(H,42,48)(H2,43,44,50,51)/t27-,28-,29-,30-/m1/s1
InChIKeyVDLUOIBGAMBGGI-SKKKGAJSSA-N
MW704.87 g/mol
LogP0.63
Rot. Bonds17

About (2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 53379522) has the molecular formula C37H52N8O6 and a molecular weight of 704.87 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID53379522
Molecular FormulaC37H52N8O6
Molecular Weight704.87 g/mol
Exact Mass704.40
IUPAC Name(2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C37H52N8O6/c1-24(2)21-29(32(47)40-28(15-9-10-18-38)34(49)45-19-16-37(17-20-45)35(50)43-36(51)44-37)42-33(48)30(23-26-13-7-4-8-14-26)41-31(46)27(39)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,38-39H2,1-2H3,(H,40,47)(H,41,46)(H,42,48)(H2,43,44,50,51)/t27-,28-,29-,30-/m1/s1
InChIKeyVDLUOIBGAMBGGI-SKKKGAJSSA-N
XLogP0.63
TPSA217.85 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 50.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

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2,4-Imidazolidinedione, 5,5-diphenyl-3-(3-(1-piperidinyl)propyl)-
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Hoo-Phe-Orn-Pro-hle-Pff-Phe-NH2
CID 73347136
H-Phe-Gln-Pro-Gln-Arg-Phe-NH2
CID 10101954
4-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]-3-phenylpropan-2-yl]piperazine-1-carboxamide
CID 88076400
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CID 132225744
4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 132225745
Phepropeptin B
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Phepropeptin A
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 53379522) is (2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of (2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is VDLUOIBGAMBGGI-SKKKGAJSSA-N. The full InChI is InChI=1S/C37H52N8O6/c1-24(2)21-29(32(47)40-28(15-9-10-18-38)34(49)45-19-16-37(17-20-45)35(50)43-36(51)44-37)42-33(48)30(23-26-13-7-4-8-14-26)41-31(46)27(39)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,38-39H2,1-2H3,(H,40,47)(H,41,46)(H,42,48)(H2,43,44,50,51)/t27-,28-,29-,30-/m1/s1.
What are the key properties of (2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
(2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 704.87 g/mol, XLogP of 0.63, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 53379522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).