(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165441893) has the molecular formula C44H65FN12O13 and a molecular weight of 989.07 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID	165441893
Molecular Formula	C44H65FN12O13
Molecular Weight	989.07 g/mol
Exact Mass	988.48
IUPAC Name	(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide
SMILES	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
InChI	InChI=1S/C44H65FN12O13/c1-5-22(4)37-43(69)52-26(10-11-32(46)59)39(65)53-29(17-33(47)60)40(66)55-30(18-49-35(62)12-13-36(63)51-28(41(67)56-37)15-23-6-8-25(58)9-7-23)44(70)57-20-24(45)16-31(57)42(68)54-27(14-21(2)3)38(64)50-19-34(48)61/h6-9,21-22,24,26-31,37,58H,5,10-20H2,1-4H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,49,62)(H,50,64)(H,51,63)(H,52,69)(H,53,65)(H,54,68)(H,55,66)(H,56,67)/t22-,24+,26?,27-,28-,29-,30-,31-,37-/m0/s1
InChIKey	MUQDAWKDDMGUHO-SYVXGCEYSA-N
XLogP	-4.47
TPSA	402.61 Å²
H-Bond Donors	12
H-Bond Acceptors	13
Rotatable Bonds	17
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.07
LogP ≤ 5	-4.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Analyze (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide (CID 165441893) is (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O.

What is the InChIKey of (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is MUQDAWKDDMGUHO-SYVXGCEYSA-N. The full InChI is InChI=1S/C44H65FN12O13/c1-5-22(4)37-43(69)52-26(10-11-32(46)59)39(65)53-29(17-33(47)60)40(66)55-30(18-49-35(62)12-13-36(63)51-28(41(67)56-37)15-23-6-8-25(58)9-7-23)44(70)57-20-24(45)16-31(57)42(68)54-27(14-21(2)3)38(64)50-19-34(48)61/h6-9,21-22,24,26-31,37,58H,5,10-20H2,1-4H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,49,62)(H,50,64)(H,51,63)(H,52,69)(H,53,65)(H,54,68)(H,55,66)(H,56,67)/t22-,24+,26?,27-,28-,29-,30-,31-,37-/m0/s1.

What are the key properties of (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide?

Where does this data come from?

All data for (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165441893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).