(2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide

C34H46N8O4 — CID 73355169

IUPAC(2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C34H46N8O4/c1-3-21(2)29(33(46)40-27(30(36)43)14-9-17-39-34(37)38)42-32(45)28(20-23-15-16-24-12-7-8-13-25(24)18-23)41-31(44)26(35)19-22-10-5-4-6-11-22/h4-8,10-13,15-16,18,21,26-29H,3,9,14,17,19-20,35H2,1-2H3,(H2,36,43)(H,40,46)(H,41,44)(H,42,45)(H4,37,38,39)/t21-,26-,27-,28-,29+/m0/s1
InChIKeyGWPRIRXNLBBAHL-YTFADBMMSA-N
MW630.79 g/mol
LogP0.99
Rot. Bonds17

About (2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide

(2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide (PubChem CID 73355169) has the molecular formula C34H46N8O4 and a molecular weight of 630.79 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide
PubChem CID73355169
Molecular FormulaC34H46N8O4
Molecular Weight630.79 g/mol
Exact Mass630.36
IUPAC Name(2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C34H46N8O4/c1-3-21(2)29(33(46)40-27(30(36)43)14-9-17-39-34(37)38)42-32(45)28(20-23-15-16-24-12-7-8-13-25(24)18-23)41-31(44)26(35)19-22-10-5-4-6-11-22/h4-8,10-13,15-16,18,21,26-29H,3,9,14,17,19-20,35H2,1-2H3,(H2,36,43)(H,40,46)(H,41,44)(H,42,45)(H4,37,38,39)/t21-,26-,27-,28-,29+/m0/s1
InChIKeyGWPRIRXNLBBAHL-YTFADBMMSA-N
XLogP0.99
TPSA220.81 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 50.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide?
The IUPAC name of (2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide (CID 73355169) is (2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide?
The canonical SMILES for (2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide is CC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide?
The InChIKey is GWPRIRXNLBBAHL-YTFADBMMSA-N. The full InChI is InChI=1S/C34H46N8O4/c1-3-21(2)29(33(46)40-27(30(36)43)14-9-17-39-34(37)38)42-32(45)28(20-23-15-16-24-12-7-8-13-25(24)18-23)41-31(44)26(35)19-22-10-5-4-6-11-22/h4-8,10-13,15-16,18,21,26-29H,3,9,14,17,19-20,35H2,1-2H3,(H2,36,43)(H,40,46)(H,41,44)(H,42,45)(H4,37,38,39)/t21-,26-,27-,28-,29+/m0/s1.
What are the key properties of (2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide?
(2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide has a molecular weight of 630.79 g/mol, XLogP of 0.99, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 73355169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).