benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane

C73H101N9O13 — CID 157396077

IUPACbenzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane
SMILESC.C.C.C.C1CCOC1.C1CCOC1.CC(C)(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=O)C(=O)O.CC(C)(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=O)C(=O)OCc1ccccc1.CC(C)(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O4.C22H25N3O3.C16H19N3O4.2C4H8O.4CH4/c1-23(2,22(29)30-14-16-8-4-3-5-9-16)26-21(28)20(25-15-27)12-17-13-24-19-11-7-6-10-18(17)19;1-22(2,21(27)28-14-15-8-4-3-5-9-15)25-20(26)18(23)12-16-13-24-19-11-7-6-10-17(16)19;1-16(2,15(22)23)19-14(21)13(18-9-20)7-10-8-17-12-6-4-3-5-11(10)12;2*1-2-4-5-3-1;;;;/h3-11,13,15,20,24H,12,14H2,1-2H3,(H,25,27)(H,26,28);3-11,13,18,24H,12,14,23H2,1-2H3,(H,25,26);3-6,8-9,13,17H,7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23);2*1-4H2;4*1H4/t20-;18-;13-;;;;;;/m111....../s1
InChIKeyBMOWKBSNWYIRPX-GFDGMJCTSA-N
MW1312.66 g/mol
LogP10.08
Rot. Bonds23

About benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane

benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane (PubChem CID 157396077) has the molecular formula C73H101N9O13 and a molecular weight of 1312.66 g/mol. Its IUPAC name is benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane.

Molecular Properties

Compound Namebenzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane
PubChem CID157396077
Molecular FormulaC73H101N9O13
Molecular Weight1312.66 g/mol
Exact Mass1311.75
IUPAC Namebenzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane
SMILESC.C.C.C.C1CCOC1.C1CCOC1.CC(C)(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=O)C(=O)O.CC(C)(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=O)C(=O)OCc1ccccc1.CC(C)(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O4.C22H25N3O3.C16H19N3O4.2C4H8O.4CH4/c1-23(2,22(29)30-14-16-8-4-3-5-9-16)26-21(28)20(25-15-27)12-17-13-24-19-11-7-6-10-18(17)19;1-22(2,21(27)28-14-15-8-4-3-5-9-15)25-20(26)18(23)12-16-13-24-19-11-7-6-10-17(16)19;1-16(2,15(22)23)19-14(21)13(18-9-20)7-10-8-17-12-6-4-3-5-11(10)12;2*1-2-4-5-3-1;;;;/h3-11,13,15,20,24H,12,14H2,1-2H3,(H,25,27)(H,26,28);3-11,13,18,24H,12,14,23H2,1-2H3,(H,25,26);3-6,8-9,13,17H,7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23);2*1-4H2;4*1H4/t20-;18-;13-;;;;;;/m111....../s1
InChIKeyBMOWKBSNWYIRPX-GFDGMJCTSA-N
XLogP10.08
TPSA327.25 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001312.66
LogP ≤ 510.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane with MolForge

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Related Compounds

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CID 16132269
Gramicidina
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Gramicidin D
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Gramicidin
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CID 16737292
(2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-tryptophanyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
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H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-O-Bzl
CID 24768352
Trp-Trp-Trp
CID 44398561
Statine deriv. 14
CID 5327526
Statine deriv. 46
CID 5327531
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16735704
Ac-Val-Gly-Ala-D-Leu-Ala-D-Val-Val-D-Val-Trp-D-Leu-Trp-D-Leu-Trp-D-Leu-Trp-Gly-ol
CID 134144563

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane?
The IUPAC name of benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane (CID 157396077) is benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane.
What is the SMILES notation for benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane?
The canonical SMILES for benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane is C.C.C.C.C1CCOC1.C1CCOC1.CC(C)(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=O)C(=O)O.CC(C)(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=O)C(=O)OCc1ccccc1.CC(C)(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane?
The InChIKey is BMOWKBSNWYIRPX-GFDGMJCTSA-N. The full InChI is InChI=1S/C23H25N3O4.C22H25N3O3.C16H19N3O4.2C4H8O.4CH4/c1-23(2,22(29)30-14-16-8-4-3-5-9-16)26-21(28)20(25-15-27)12-17-13-24-19-11-7-6-10-18(17)19;1-22(2,21(27)28-14-15-8-4-3-5-9-15)25-20(26)18(23)12-16-13-24-19-11-7-6-10-17(16)19;1-16(2,15(22)23)19-14(21)13(18-9-20)7-10-8-17-12-6-4-3-5-11(10)12;2*1-2-4-5-3-1;;;;/h3-11,13,15,20,24H,12,14H2,1-2H3,(H,25,27)(H,26,28);3-11,13,18,24H,12,14,23H2,1-2H3,(H,25,26);3-6,8-9,13,17H,7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23);2*1-4H2;4*1H4/t20-;18-;13-;;;;;;/m111....../s1.
What are the key properties of benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane?
benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane has a molecular weight of 1312.66 g/mol, XLogP of 10.08, 23 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;benzyl 2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate;2-[[(2R)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid;methane;oxolane is sourced from PubChem (CID 157396077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).