(2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide

C24H25N7O3 — CID 100954446

IUPAC(2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
SMILESNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccccc1
InChIInChI=1S/C24H25N7O3/c25-22(32)20(11-17-13-26-14-28-17)30-23(33)21(31-24(34)29-16-6-2-1-3-7-16)10-15-12-27-19-9-5-4-8-18(15)19/h1-9,12-14,20-21,27H,10-11H2,(H2,25,32)(H,26,28)(H,30,33)(H2,29,31,34)/t20-,21-/m1/s1
InChIKeyZDHUASLGGFHSTD-NHCUHLMSSA-N
MW459.51 g/mol
LogP1.84
Rot. Bonds9

About (2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide

(2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide (PubChem CID 100954446) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
PubChem CID100954446
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name(2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
SMILESNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccccc1
InChIInChI=1S/C24H25N7O3/c25-22(32)20(11-17-13-26-14-28-17)30-23(33)21(31-24(34)29-16-6-2-1-3-7-16)10-15-12-27-19-9-5-4-8-18(15)19/h1-9,12-14,20-21,27H,10-11H2,(H2,25,32)(H,26,28)(H,30,33)(H2,29,31,34)/t20-,21-/m1/s1
InChIKeyZDHUASLGGFHSTD-NHCUHLMSSA-N
XLogP1.84
TPSA157.79 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 51.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 73350656
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18499754
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18499574
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18496181
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19945418
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 19948988
2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18218405
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18250054
(2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 59029626
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18496177
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18253452
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19943014

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide?
The IUPAC name of (2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide (CID 100954446) is (2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide.
What is the SMILES notation for (2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide?
The canonical SMILES for (2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide is NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccccc1.
What is the InChIKey of (2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide?
The InChIKey is ZDHUASLGGFHSTD-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H25N7O3/c25-22(32)20(11-17-13-26-14-28-17)30-23(33)21(31-24(34)29-16-6-2-1-3-7-16)10-15-12-27-19-9-5-4-8-18(15)19/h1-9,12-14,20-21,27H,10-11H2,(H2,25,32)(H,26,28)(H,30,33)(H2,29,31,34)/t20-,21-/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide?
(2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide has a molecular weight of 459.51 g/mol, XLogP of 1.84, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide is sourced from PubChem (CID 100954446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).