methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate

C31H38N6O5 — CID 10745703

IUPACmethyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
SMILESCCCCNC(=O)N[C@H](Cc1c(-c2[nH]c3ccccc3c2C[C@H](NC(C)=O)C(=O)OC)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C31H38N6O5/c1-5-6-15-32-31(41)37-27(34-19(3)39)17-23-21-12-8-10-14-25(21)36-29(23)28-22(20-11-7-9-13-24(20)35-28)16-26(30(40)42-4)33-18(2)38/h7-14,26-27,35-36H,5-6,15-17H2,1-4H3,(H,33,38)(H,34,39)(H2,32,37,41)/t26-,27+/m0/s1
InChIKeyXYIKRTHXQRROLH-RRPNLBNLSA-N
MW574.68 g/mol
LogP3.64
Rot. Bonds12

About methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate

methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate (PubChem CID 10745703) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
PubChem CID10745703
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Namemethyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
SMILESCCCCNC(=O)N[C@H](Cc1c(-c2[nH]c3ccccc3c2C[C@H](NC(C)=O)C(=O)OC)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C31H38N6O5/c1-5-6-15-32-31(41)37-27(34-19(3)39)17-23-21-12-8-10-14-25(21)36-29(23)28-22(20-11-7-9-13-24(20)35-28)16-26(30(40)42-4)33-18(2)38/h7-14,26-27,35-36H,5-6,15-17H2,1-4H3,(H,33,38)(H,34,39)(H2,32,37,41)/t26-,27+/m0/s1
InChIKeyXYIKRTHXQRROLH-RRPNLBNLSA-N
XLogP3.64
TPSA157.21 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 53.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide
CID 22864836
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809
methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
CID 102236806
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 165167492
methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate
CID 46237898
methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate
CID 132968908
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate
CID 91234119
methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate
CID 4647807
methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate
CID 170199842
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate (CID 10745703) is methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate is CCCCNC(=O)N[C@H](Cc1c(-c2[nH]c3ccccc3c2C[C@H](NC(C)=O)C(=O)OC)[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate?
The InChIKey is XYIKRTHXQRROLH-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-5-6-15-32-31(41)37-27(34-19(3)39)17-23-21-12-8-10-14-25(21)36-29(23)28-22(20-11-7-9-13-24(20)35-28)16-26(30(40)42-4)33-18(2)38/h7-14,26-27,35-36H,5-6,15-17H2,1-4H3,(H,33,38)(H,34,39)(H2,32,37,41)/t26-,27+/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate?
methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate has a molecular weight of 574.68 g/mol, XLogP of 3.64, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 10745703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).