(2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide

C22H29N5O3 — CID 73347034

IUPAC(2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide
SMILESC[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CN)C(=O)Nc1ccccc1
InChIInChI=1S/C22H29N5O3/c1-15(24)20(28)26-18(13-12-16-8-4-2-5-9-16)21(29)27-19(14-23)22(30)25-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,23-24H2,1H3,(H,25,30)(H,26,28)(H,27,29)/t15-,18+,19+/m1/s1
InChIKeyGGFSYPJCMRNMQX-MNEFBYGVSA-N
MW411.51 g/mol
LogP0.53
Rot. Bonds10

About (2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide

(2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide (PubChem CID 73347034) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide
PubChem CID73347034
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide
SMILESC[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CN)C(=O)Nc1ccccc1
InChIInChI=1S/C22H29N5O3/c1-15(24)20(28)26-18(13-12-16-8-4-2-5-9-16)21(29)27-19(14-23)22(30)25-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,23-24H2,1H3,(H,25,30)(H,26,28)(H,27,29)/t15-,18+,19+/m1/s1
InChIKeyGGFSYPJCMRNMQX-MNEFBYGVSA-N
XLogP0.53
TPSA139.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide?
The IUPAC name of (2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide (CID 73347034) is (2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide is C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CN)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide?
The InChIKey is GGFSYPJCMRNMQX-MNEFBYGVSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-15(24)20(28)26-18(13-12-16-8-4-2-5-9-16)21(29)27-19(14-23)22(30)25-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,23-24H2,1H3,(H,25,30)(H,26,28)(H,27,29)/t15-,18+,19+/m1/s1.
What are the key properties of (2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide?
(2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide has a molecular weight of 411.51 g/mol, XLogP of 0.53, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-amino-1-anilino-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanamide is sourced from PubChem (CID 73347034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).