(2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid

C28H42N8O6 — CID 101084732

IUPAC(2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC1NC(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C28H42N8O6/c1-14(30)24(37)36-20(10-6-7-11-29)26(39)31-13-22-23-18(17-8-4-5-9-19(17)35-23)12-21(34-22)27(40)32-15(2)25(38)33-16(3)28(41)42/h4-5,8-9,14-16,20-22,34-35H,6-7,10-13,29-30H2,1-3H3,(H,31,39)(H,32,40)(H,33,38)(H,36,37)(H,41,42)/t14-,15-,16-,20-,21?,22?/m0/s1
InChIKeyHTXVCMMFXUUVMB-XYHQMVHGSA-N
MW586.69 g/mol
LogP-1.11
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid (PubChem CID 101084732) has the molecular formula C28H42N8O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid
PubChem CID101084732
Molecular FormulaC28H42N8O6
Molecular Weight586.69 g/mol
Exact Mass586.32
IUPAC Name(2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC1NC(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C28H42N8O6/c1-14(30)24(37)36-20(10-6-7-11-29)26(39)31-13-22-23-18(17-8-4-5-9-19(17)35-23)12-21(34-22)27(40)32-15(2)25(38)33-16(3)28(41)42/h4-5,8-9,14-16,20-22,34-35H,6-7,10-13,29-30H2,1-3H3,(H,31,39)(H,32,40)(H,33,38)(H,36,37)(H,41,42)/t14-,15-,16-,20-,21?,22?/m0/s1
InChIKeyHTXVCMMFXUUVMB-XYHQMVHGSA-N
XLogP-1.11
TPSA233.56 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 5-1.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 101084738
methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
CID 10413809
(2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 101084729
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 101204315
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid
CID 15072340
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 52953302
(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid
CID 141429944
2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid
CID 18236945
6-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]hexanoic acid
CID 18232813
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134824866
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 10284749
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid
CID 19946256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid (CID 101084732) is (2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid is C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC1NC(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is HTXVCMMFXUUVMB-XYHQMVHGSA-N. The full InChI is InChI=1S/C28H42N8O6/c1-14(30)24(37)36-20(10-6-7-11-29)26(39)31-13-22-23-18(17-8-4-5-9-19(17)35-23)12-21(34-22)27(40)32-15(2)25(38)33-16(3)28(41)42/h4-5,8-9,14-16,20-22,34-35H,6-7,10-13,29-30H2,1-3H3,(H,31,39)(H,32,40)(H,33,38)(H,36,37)(H,41,42)/t14-,15-,16-,20-,21?,22?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 586.69 g/mol, XLogP of -1.11, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[1-[[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 101084732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).