(2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide

C24H27N5O4 — CID 25255458

IUPAC(2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NCC(=O)c3ccccc3)ccc12
InChIInChI=1S/C24H27N5O4/c1-15-12-22(31)33-21-13-17(9-10-18(15)21)29-23(32)19(8-5-11-27-24(25)26)28-14-20(30)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19,28H,5,8,11,14H2,1H3,(H,29,32)(H4,25,26,27)/t19-/m0/s1
InChIKeyYCVBMYFZECAGEN-IBGZPJMESA-N
MW449.51 g/mol
LogP1.93
Rot. Bonds10

About (2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide

(2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide (PubChem CID 25255458) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide
PubChem CID25255458
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name(2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NCC(=O)c3ccccc3)ccc12
InChIInChI=1S/C24H27N5O4/c1-15-12-22(31)33-21-13-17(9-10-18(15)21)29-23(32)19(8-5-11-27-24(25)26)28-14-20(30)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19,28H,5,8,11,14H2,1H3,(H,29,32)(H4,25,26,27)/t19-/m0/s1
InChIKeyYCVBMYFZECAGEN-IBGZPJMESA-N
XLogP1.93
TPSA152.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 54472666
N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide
CID 175689932
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 175809122
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 94865727
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 102601636
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 10009795
N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid
CID 171036737
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]hexanamide
CID 90663057
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 90663056
(4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 175766297
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide
CID 175743184
2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide
CID 23349534

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide (CID 25255458) is (2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NCC(=O)c3ccccc3)ccc12.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide?
The InChIKey is YCVBMYFZECAGEN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N5O4/c1-15-12-22(31)33-21-13-17(9-10-18(15)21)29-23(32)19(8-5-11-27-24(25)26)28-14-20(30)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19,28H,5,8,11,14H2,1H3,(H,29,32)(H4,25,26,27)/t19-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide?
(2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide has a molecular weight of 449.51 g/mol, XLogP of 1.93, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide is sourced from PubChem (CID 25255458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).