(2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 11549789) has the molecular formula C46H70N12O12 and a molecular weight of 983.14 g/mol. Its IUPAC name is (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID	11549789
Molecular Formula	C46H70N12O12
Molecular Weight	983.14 g/mol
Exact Mass	982.52
IUPAC Name	(2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILES	CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CC/C=C\C[C@@H](C(=O)N2CCC[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@H](CCC(N)=O)NC1=O
InChI	InChI=1S/C46H70N12O12/c1-5-25(4)38-45(69)52-29(17-18-35(48)60)41(65)55-33(22-36(49)61)42(66)53-30(46(70)58-19-9-12-34(58)44(68)56-31(20-24(2)3)40(64)51-23-37(50)62)11-8-6-7-10-28(47)39(63)54-32(43(67)57-38)21-26-13-15-27(59)16-14-26/h6,8,13-16,24-25,28-34,38,59H,5,7,9-12,17-23,47H2,1-4H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,69)(H,53,66)(H,54,63)(H,55,65)(H,56,68)(H,57,67)/b8-6-/t25-,28+,29+,30+,31+,32+,33+,34+,38+/m1/s1
InChIKey	RGZIYHXRMSIQPS-LKQGFXJTSA-N
XLogP	-3.26
TPSA	399.53 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	983.14
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 11549789) is (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CC/C=C\C[C@@H](C(=O)N2CCC[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@H](CCC(N)=O)NC1=O.

What is the InChIKey of (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is RGZIYHXRMSIQPS-LKQGFXJTSA-N. The full InChI is InChI=1S/C46H70N12O12/c1-5-25(4)38-45(69)52-29(17-18-35(48)60)41(65)55-33(22-36(49)61)42(66)53-30(46(70)58-19-9-12-34(58)44(68)56-31(20-24(2)3)40(64)51-23-37(50)62)11-8-6-7-10-28(47)39(63)54-32(43(67)57-38)21-26-13-15-27(59)16-14-26/h6,8,13-16,24-25,28-34,38,59H,5,7,9-12,17-23,47H2,1-4H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,69)(H,53,66)(H,54,63)(H,55,65)(H,56,68)(H,57,67)/b8-6-/t25-,28+,29+,30+,31+,32+,33+,34+,38+/m1/s1.

What are the key properties of (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

Where does this data come from?

All data for (2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11549789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).