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

C32H47N9O3 — CID 54071957

IUPAC(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCCN(CC)CCCn1cc(CC(=O)N(Cc2ccc(CNC(N)=O)cc2)[C@H](CCCN=C(N)N)C(N)=O)c2ccccc21
InChIInChI=1S/C32H47N9O3/c1-3-39(4-2)17-8-18-40-22-25(26-9-5-6-10-27(26)40)19-29(42)41(28(30(33)43)11-7-16-37-31(34)35)21-24-14-12-23(13-15-24)20-38-32(36)44/h5-6,9-10,12-15,22,28H,3-4,7-8,11,16-21H2,1-2H3,(H2,33,43)(H4,34,35,37)(H3,36,38,44)/t28-/m1/s1
InChIKeyMHBPYZZCHNFBID-MUUNZHRXSA-N
MW605.79 g/mol
LogP2.02
Rot. Bonds18

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

(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 54071957) has the molecular formula C32H47N9O3 and a molecular weight of 605.79 g/mol. Its IUPAC name is (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID54071957
Molecular FormulaC32H47N9O3
Molecular Weight605.79 g/mol
Exact Mass605.38
IUPAC Name(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCCN(CC)CCCn1cc(CC(=O)N(Cc2ccc(CNC(N)=O)cc2)[C@H](CCCN=C(N)N)C(N)=O)c2ccccc21
InChIInChI=1S/C32H47N9O3/c1-3-39(4-2)17-8-18-40-22-25(26-9-5-6-10-27(26)40)19-29(42)41(28(30(33)43)11-7-16-37-31(34)35)21-24-14-12-23(13-15-24)20-38-32(36)44/h5-6,9-10,12-15,22,28H,3-4,7-8,11,16-21H2,1-2H3,(H2,33,43)(H4,34,35,37)(H3,36,38,44)/t28-/m1/s1
InChIKeyMHBPYZZCHNFBID-MUUNZHRXSA-N
XLogP2.02
TPSA191.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.79
LogP ≤ 52.02
H-Bond Donors ≤ 55
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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Related Compounds

(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 54186942
ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate
CID 54514770
N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide
CID 54556398
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
2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid
CID 54211311
(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,N-diethyl-2-[3-(ethylaminomethyl)indol-1-yl]acetamide
CID 66409526
3-[3-(ethylaminomethyl)indol-1-yl]-N,N-dimethylpropan-1-amine
CID 71025575
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea
CID 42704635
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 124825576
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide
CID 67615104
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 54071957) is (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide is CCN(CC)CCCn1cc(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-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is MHBPYZZCHNFBID-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H47N9O3/c1-3-39(4-2)17-8-18-40-22-25(26-9-5-6-10-27(26)40)19-29(42)41(28(30(33)43)11-7-16-37-31(34)35)21-24-14-12-23(13-15-24)20-38-32(36)44/h5-6,9-10,12-15,22,28H,3-4,7-8,11,16-21H2,1-2H3,(H2,33,43)(H4,34,35,37)(H3,36,38,44)/t28-/m1/s1.
What are the key properties of (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 605.79 g/mol, XLogP of 2.02, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-[1-[3-(diethylamino)propyl]indol-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 54071957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).