(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide

C27H29N5O2 — CID 101338108

IUPAC(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
SMILESNCc1cccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C27H29N5O2/c28-15-20-9-6-10-21(13-20)17-30-26(33)25(14-22-18-29-24-12-5-4-11-23(22)24)32-27(34)31-16-19-7-2-1-3-8-19/h1-13,18,25,29H,14-17,28H2,(H,30,33)(H2,31,32,34)/t25-/m0/s1
InChIKeyWHCRIOIPRFUBMD-VWLOTQADSA-N
MW455.56 g/mol
LogP3.35
Rot. Bonds9

About (2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide

(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide (PubChem CID 101338108) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
PubChem CID101338108
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
SMILESNCc1cccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C27H29N5O2/c28-15-20-9-6-10-21(13-20)17-30-26(33)25(14-22-18-29-24-12-5-4-11-23(22)24)32-27(34)31-16-19-7-2-1-3-8-19/h1-13,18,25,29H,14-17,28H2,(H,30,33)(H2,31,32,34)/t25-/m0/s1
InChIKeyWHCRIOIPRFUBMD-VWLOTQADSA-N
XLogP3.35
TPSA112.04 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide
CID 10340528
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
CID 19003159
(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide
CID 163322265
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221172
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 71443936
benzyl N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24537097
benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate
CID 42910159

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide (CID 101338108) is (2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide is NCc1cccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)c1.
What is the InChIKey of (2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
The InChIKey is WHCRIOIPRFUBMD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N5O2/c28-15-20-9-6-10-21(13-20)17-30-26(33)25(14-22-18-29-24-12-5-4-11-23(22)24)32-27(34)31-16-19-7-2-1-3-8-19/h1-13,18,25,29H,14-17,28H2,(H,30,33)(H2,31,32,34)/t25-/m0/s1.
What are the key properties of (2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide has a molecular weight of 455.56 g/mol, XLogP of 3.35, 9 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 101338108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).