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

C18H22N6O2 — CID 59029626

IUPAC(2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
SMILESCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H22N6O2/c1-20-18(26)16(7-12-9-21-10-23-12)24-17(25)14(19)6-11-8-22-15-5-3-2-4-13(11)15/h2-5,8-10,14,16,22H,6-7,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)/t14-,16-/m0/s1
InChIKeyTWIJLMDBLXKFJA-HOCLYGCPSA-N
MW354.41 g/mol
LogP0.23
Rot. Bonds7

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

(2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 59029626) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID59029626
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
SMILESCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H22N6O2/c1-20-18(26)16(7-12-9-21-10-23-12)24-17(25)14(19)6-11-8-22-15-5-3-2-4-13(11)15/h2-5,8-10,14,16,22H,6-7,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)/t14-,16-/m0/s1
InChIKeyTWIJLMDBLXKFJA-HOCLYGCPSA-N
XLogP0.23
TPSA128.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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-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
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)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 118706270
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 19945541
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145458389
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 19946214
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (CID 59029626) is (2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is TWIJLMDBLXKFJA-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-20-18(26)16(7-12-9-21-10-23-12)24-17(25)14(19)6-11-8-22-15-5-3-2-4-13(11)15/h2-5,8-10,14,16,22H,6-7,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 354.41 g/mol, XLogP of 0.23, 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)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 59029626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).