(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide

C26H34N8O3 — CID 54186942

IUPAC(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCn1cc(CC(=O)N(Cc2ccc(CNC(N)=O)cc2)[C@H](CCCN=C(N)N)C(N)=O)c2ccccc21
InChIInChI=1S/C26H34N8O3/c1-33-16-19(20-5-2-3-6-21(20)33)13-23(35)34(22(24(27)36)7-4-12-31-25(28)29)15-18-10-8-17(9-11-18)14-32-26(30)37/h2-3,5-6,8-11,16,22H,4,7,12-15H2,1H3,(H2,27,36)(H4,28,29,31)(H3,30,32,37)/t22-/m1/s1
InChIKeyPFTFHDVXWUIOSQ-JOCHJYFZSA-N
MW506.61 g/mol
LogP0.83
Rot. Bonds12

About (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide

(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 54186942) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID54186942
Molecular FormulaC26H34N8O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC Name(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCn1cc(CC(=O)N(Cc2ccc(CNC(N)=O)cc2)[C@H](CCCN=C(N)N)C(N)=O)c2ccccc21
InChIInChI=1S/C26H34N8O3/c1-33-16-19(20-5-2-3-6-21(20)33)13-23(35)34(22(24(27)36)7-4-12-31-25(28)29)15-18-10-8-17(9-11-18)14-32-26(30)37/h2-3,5-6,8-11,16,22H,4,7,12-15H2,1H3,(H2,27,36)(H4,28,29,31)(H3,30,32,37)/t22-/m1/s1
InChIKeyPFTFHDVXWUIOSQ-JOCHJYFZSA-N
XLogP0.83
TPSA187.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 54071957
ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate
CID 54514770
N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide
CID 54489958
N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide
CID 67015262
2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid
CID 54211311
N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide
CID 54556398
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide
CID 54191470
N-(2-aminoethyl)-2-(1-methylindol-3-yl)acetamide
CID 82289252
5-[(1-methylindol-3-yl)methylamino]pentanamide
CID 106233935
N-(2-aminopropyl)-2-(1-methylindol-3-yl)acetamide
CID 110832860
4-(1-methylindol-3-yl)butanamide
CID 175206986
2-(1-methylindol-3-yl)-N-propan-2-ylacetamide
CID 13010552

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 54186942) is (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide is Cn1cc(CC(=O)N(Cc2ccc(CNC(N)=O)cc2)[C@H](CCCN=C(N)N)C(N)=O)c2ccccc21.
What is the InChIKey of (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is PFTFHDVXWUIOSQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-33-16-19(20-5-2-3-6-21(20)33)13-23(35)34(22(24(27)36)7-4-12-31-25(28)29)15-18-10-8-17(9-11-18)14-32-26(30)37/h2-3,5-6,8-11,16,22H,4,7,12-15H2,1H3,(H2,27,36)(H4,28,29,31)(H3,30,32,37)/t22-/m1/s1.
What are the key properties of (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 506.61 g/mol, XLogP of 0.83, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 54186942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).