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

C17H20N6O2 — CID 73350656

IUPAC(2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H20N6O2/c18-13(5-10-7-21-14-4-2-1-3-12(10)14)17(25)23-15(16(19)24)6-11-8-20-9-22-11/h1-4,7-9,13,15,21H,5-6,18H2,(H2,19,24)(H,20,22)(H,23,25)/t13-,15-/m0/s1
InChIKeyZDFVSMGAQQMFFN-ZFWWWQNUSA-N
MW340.39 g/mol
LogP-0.03
Rot. Bonds7

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

(2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 73350656) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID73350656
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H20N6O2/c18-13(5-10-7-21-14-4-2-1-3-12(10)14)17(25)23-15(16(19)24)6-11-8-20-9-22-11/h1-4,7-9,13,15,21H,5-6,18H2,(H2,19,24)(H,20,22)(H,23,25)/t13-,15-/m0/s1
InChIKeyZDFVSMGAQQMFFN-ZFWWWQNUSA-N
XLogP-0.03
TPSA142.68 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(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-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-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-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
4-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 19945283
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
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
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145458344
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 19945284
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 145458382
5-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 19944609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (CID 73350656) is (2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is ZDFVSMGAQQMFFN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H20N6O2/c18-13(5-10-7-21-14-4-2-1-3-12(10)14)17(25)23-15(16(19)24)6-11-8-20-9-22-11/h1-4,7-9,13,15,21H,5-6,18H2,(H2,19,24)(H,20,22)(H,23,25)/t13-,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 340.39 g/mol, XLogP of -0.03, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 73350656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).