methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate

C28H48N4O8 — CID 101056888

IUPACmethyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC=C)C(=O)OC)C(C)C
InChIInChI=1S/C28H48N4O8/c1-11-13-19(26(36)38-10)29-23(33)20(15-17(3)4)30-25(35)22(18(5)6)32-24(34)21(16-39-14-12-2)31-27(37)40-28(7,8)9/h11-12,17-22H,1-2,13-16H2,3-10H3,(H,29,33)(H,30,35)(H,31,37)(H,32,34)/t19-,20+,21+,22+/m1/s1
InChIKeyIZKXRHITPSHNLI-MLNNCEHLSA-N
MW568.71 g/mol
LogP1.99
Rot. Bonds17

About methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate

methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate (PubChem CID 101056888) has the molecular formula C28H48N4O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate
PubChem CID101056888
Molecular FormulaC28H48N4O8
Molecular Weight568.71 g/mol
Exact Mass568.35
IUPAC Namemethyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC=C)C(=O)OC)C(C)C
InChIInChI=1S/C28H48N4O8/c1-11-13-19(26(36)38-10)29-23(33)20(15-17(3)4)30-25(35)22(18(5)6)32-24(34)21(16-39-14-12-2)31-27(37)40-28(7,8)9/h11-12,17-22H,1-2,13-16H2,3-10H3,(H,29,33)(H,30,35)(H,31,37)(H,32,34)/t19-,20+,21+,22+/m1/s1
InChIKeyIZKXRHITPSHNLI-MLNNCEHLSA-N
XLogP1.99
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate with MolForge

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Related Compounds

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Boc-Val-Leu-D-Gly(allyl)-OMe
CID 10527135
methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
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methyl O-acryloyl-N-((tert-butoxycarbonyl)-L-leucyl)-L-threoninate
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tert-butyl N-[4-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]butyl]carbamate
CID 12001306
methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
CID 59434693
tert-butyl N-[4-(3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl)butyl]carbamate
CID 73174748
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671348
N-tert-butoxycarbonyl L-prolyl L-prolyl O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671350
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine
CID 86671352
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CID 86671359

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate?
The IUPAC name of methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate (CID 101056888) is methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC=C)C(=O)OC)C(C)C.
What is the InChIKey of methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate?
The InChIKey is IZKXRHITPSHNLI-MLNNCEHLSA-N. The full InChI is InChI=1S/C28H48N4O8/c1-11-13-19(26(36)38-10)29-23(33)20(15-17(3)4)30-25(35)22(18(5)6)32-24(34)21(16-39-14-12-2)31-27(37)40-28(7,8)9/h11-12,17-22H,1-2,13-16H2,3-10H3,(H,29,33)(H,30,35)(H,31,37)(H,32,34)/t19-,20+,21+,22+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate?
methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate has a molecular weight of 568.71 g/mol, XLogP of 1.99, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]pentanoyl]amino]pent-4-enoate is sourced from PubChem (CID 101056888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).