(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid

C28H42N4O7 — CID 126483043

IUPAC(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C28H42N4O7/c1-27(2,3)38-25(36)29-15-11-10-13-20(31-26(37)39-28(4,5)6)23(33)30-21(24(34)35)16-18-17-32(7)22-14-9-8-12-19(18)22/h8-9,12,14,17,20-21H,10-11,13,15-16H2,1-7H3,(H,29,36)(H,30,33)(H,31,37)(H,34,35)/t20-,21+/m0/s1
InChIKeyDIWKWDFFYSDJPU-LEWJYISDSA-N
MW546.67 g/mol
LogP3.88
Rot. Bonds11

About (2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid

(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 126483043) has the molecular formula C28H42N4O7 and a molecular weight of 546.67 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
PubChem CID126483043
Molecular FormulaC28H42N4O7
Molecular Weight546.67 g/mol
Exact Mass546.31
IUPAC Name(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C28H42N4O7/c1-27(2,3)38-25(36)29-15-11-10-13-20(31-26(37)39-28(4,5)6)23(33)30-21(24(34)35)16-18-17-32(7)22-14-9-8-12-19(18)22/h8-9,12,14,17,20-21H,10-11,13,15-16H2,1-7H3,(H,29,36)(H,30,33)(H,31,37)(H,34,35)/t20-,21+/m0/s1
InChIKeyDIWKWDFFYSDJPU-LEWJYISDSA-N
XLogP3.88
TPSA147.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid
CID 140785222
tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532862
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate
CID 135637960

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid (CID 126483043) is (2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid is Cn1cc(C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21.
What is the InChIKey of (2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is DIWKWDFFYSDJPU-LEWJYISDSA-N. The full InChI is InChI=1S/C28H42N4O7/c1-27(2,3)38-25(36)29-15-11-10-13-20(31-26(37)39-28(4,5)6)23(33)30-21(24(34)35)16-18-17-32(7)22-14-9-8-12-19(18)22/h8-9,12,14,17,20-21H,10-11,13,15-16H2,1-7H3,(H,29,36)(H,30,33)(H,31,37)(H,34,35)/t20-,21+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 546.67 g/mol, XLogP of 3.88, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 126483043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).