(2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide

C33H46Cl2N10O5 — CID 87695707

IUPAC(2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)C(Cl)C(=O)C(Cl)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C33H46Cl2N10O5/c34-25(27(46)23(13-7-15-42-32(38)39)44-30(49)21(36)17-19-9-3-1-4-10-19)29(48)26(35)28(47)24(14-8-16-43-33(40)41)45-31(50)22(37)18-20-11-5-2-6-12-20/h1-6,9-12,21-26H,7-8,13-18,36-37H2,(H,44,49)(H,45,50)(H4,38,39,42)(H4,40,41,43)/t21-,22-,23-,24-,25?,26?/m0/s1
InChIKeyJTQXUGQNKNUHPN-FZTBWOLVSA-N
MW733.70 g/mol
LogP-0.87
Rot. Bonds22

About (2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide (PubChem CID 87695707) has the molecular formula C33H46Cl2N10O5 and a molecular weight of 733.70 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide
PubChem CID87695707
Molecular FormulaC33H46Cl2N10O5
Molecular Weight733.70 g/mol
Exact Mass732.30
IUPAC Name(2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)C(Cl)C(=O)C(Cl)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C33H46Cl2N10O5/c34-25(27(46)23(13-7-15-42-32(38)39)44-30(49)21(36)17-19-9-3-1-4-10-19)29(48)26(35)28(47)24(14-8-16-43-33(40)41)45-31(50)22(37)18-20-11-5-2-6-12-20/h1-6,9-12,21-26H,7-8,13-18,36-37H2,(H,44,49)(H,45,50)(H4,38,39,42)(H4,40,41,43)/t21-,22-,23-,24-,25?,26?/m0/s1
InChIKeyJTQXUGQNKNUHPN-FZTBWOLVSA-N
XLogP-0.87
TPSA290.25 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.70
LogP ≤ 5-0.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 71351186
(2R)-2-amino-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 5288104
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175739481
2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 175717350
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175734852
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 56959877
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10415062
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175797991
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 175737428

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide (CID 87695707) is (2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide is NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)C(Cl)C(=O)C(Cl)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide?
The InChIKey is JTQXUGQNKNUHPN-FZTBWOLVSA-N. The full InChI is InChI=1S/C33H46Cl2N10O5/c34-25(27(46)23(13-7-15-42-32(38)39)44-30(49)21(36)17-19-9-3-1-4-10-19)29(48)26(35)28(47)24(14-8-16-43-33(40)41)45-31(50)22(37)18-20-11-5-2-6-12-20/h1-6,9-12,21-26H,7-8,13-18,36-37H2,(H,44,49)(H,45,50)(H4,38,39,42)(H4,40,41,43)/t21-,22-,23-,24-,25?,26?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide has a molecular weight of 733.70 g/mol, XLogP of -0.87, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 87695707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).