methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate

C30H51N5O10 — CID 86671359

IUPACmethyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](COCC=C)C(=O)NCC(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C30H51N5O10/c1-11-13-43-16-20(25(37)31-15-22(36)42-10)32-27(39)23(18(3)4)35-28(40)24(19(5)6)34-26(38)21(17-44-14-12-2)33-29(41)45-30(7,8)9/h11-12,18-21,23-24H,1-2,13-17H2,3-10H3,(H,31,37)(H,32,39)(H,33,41)(H,34,38)(H,35,40)/t20-,21-,23-,24-/m0/s1
InChIKeyKXKXAIRENJYGNS-WMIMKTLMSA-N
MW641.76 g/mol
LogP0.34
Rot. Bonds20

About methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate

methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate (PubChem CID 86671359) has the molecular formula C30H51N5O10 and a molecular weight of 641.76 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate
PubChem CID86671359
Molecular FormulaC30H51N5O10
Molecular Weight641.76 g/mol
Exact Mass641.36
IUPAC Namemethyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](COCC=C)C(=O)NCC(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C30H51N5O10/c1-11-13-43-16-20(25(37)31-15-22(36)42-10)32-27(39)23(18(3)4)35-28(40)24(19(5)6)34-26(38)21(17-44-14-12-2)33-29(41)45-30(7,8)9/h11-12,18-21,23-24H,1-2,13-17H2,3-10H3,(H,31,37)(H,32,39)(H,33,41)(H,34,38)(H,35,40)/t20-,21-,23-,24-/m0/s1
InChIKeyKXKXAIRENJYGNS-WMIMKTLMSA-N
XLogP0.34
TPSA199.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.76
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

Boc-Val-Leu-Gly-Oallyl
CID 100936973
N-(tert-Butoxycarbonyl)-O-allyl-L-seryl-alpha-aminoisobutyryl-L-valine methyl ester
CID 86671354
O-allyl L-seryl L-valyl L-valyl O-allyl L-seryl glycine methyl ester trifluoroacetate
CID 86671361
[(3S,6S,12S,16Z)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]azanium;2,2,2-trifluoroacetate
CID 87398966
[(3S,6S,9S,12S,16Z)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]azanium;2,2,2-trifluoroacetate
CID 88937539
O-allyl L-seryl L-valyl L-valyl L-seryl glycine methyl ester trifluoroacetate
CID 131740537
methyl 2-[[(3S,6S,12S,16E)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 171932830
methyl 2-[[(3S,6S,9S,12S,16E)-12-amino-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 171932831
methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 173072654
methyl 2-[[(3S,6S,9S,12S)-12-amino-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 173471100
methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
CID 123258532
Alloc-Val-Asn-Val-OtBu
CID 135071534

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate (CID 86671359) is methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](COCC=C)C(=O)NCC(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
The InChIKey is KXKXAIRENJYGNS-WMIMKTLMSA-N. The full InChI is InChI=1S/C30H51N5O10/c1-11-13-43-16-20(25(37)31-15-22(36)42-10)32-27(39)23(18(3)4)35-28(40)24(19(5)6)34-26(38)21(17-44-14-12-2)33-29(41)45-30(7,8)9/h11-12,18-21,23-24H,1-2,13-17H2,3-10H3,(H,31,37)(H,32,39)(H,33,41)(H,34,38)(H,35,40)/t20-,21-,23-,24-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate has a molecular weight of 641.76 g/mol, XLogP of 0.34, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate is sourced from PubChem (CID 86671359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).