(2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

C53H75IN14O12S2 — CID 10931265

IUPAC(2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(N=[N+]=[N-])c(I)c2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C53H75IN14O12S2/c1-4-28(2)43-50(78)65-44(29(3)69)51(79)62-38(25-41(56)71)47(75)63-39(27-81-82-53(18-6-5-7-19-53)26-42(72)59-37(48(76)64-43)23-30-12-15-32(70)16-13-30)52(80)68-21-9-11-40(68)49(77)60-35(10-8-20-55)46(74)61-36(45(57)73)24-31-14-17-34(66-67-58)33(54)22-31/h12-17,22,28-29,35-40,43-44,69-70H,4-11,18-21,23-27,55H2,1-3H3,(H2,56,71)(H2,57,73)(H,59,72)(H,60,77)(H,61,74)(H,62,79)(H,63,75)(H,64,76)(H,65,78)/t28-,29+,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1
InChIKeyKCUSZILPQASOMF-UEGKFUDOSA-N
MW1291.31 g/mol
LogP1.12
Rot. Bonds19

About (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 10931265) has the molecular formula C53H75IN14O12S2 and a molecular weight of 1291.31 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
PubChem CID10931265
Molecular FormulaC53H75IN14O12S2
Molecular Weight1291.31 g/mol
Exact Mass1290.42
IUPAC Name(2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(N=[N+]=[N-])c(I)c2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C53H75IN14O12S2/c1-4-28(2)43-50(78)65-44(29(3)69)51(79)62-38(25-41(56)71)47(75)63-39(27-81-82-53(18-6-5-7-19-53)26-42(72)59-37(48(76)64-43)23-30-12-15-32(70)16-13-30)52(80)68-21-9-11-40(68)49(77)60-35(10-8-20-55)46(74)61-36(45(57)73)24-31-14-17-34(66-67-58)33(54)22-31/h12-17,22,28-29,35-40,43-44,69-70H,4-11,18-21,23-27,55H2,1-3H3,(H2,56,71)(H2,57,73)(H,59,72)(H,60,77)(H,61,74)(H,62,79)(H,63,75)(H,64,76)(H,65,78)/t28-,29+,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1
InChIKeyKCUSZILPQASOMF-UEGKFUDOSA-N
XLogP1.12
TPSA425.43 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.31
LogP ≤ 51.12
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide (CID 10931265) is (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(N=[N+]=[N-])c(I)c2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is KCUSZILPQASOMF-UEGKFUDOSA-N. The full InChI is InChI=1S/C53H75IN14O12S2/c1-4-28(2)43-50(78)65-44(29(3)69)51(79)62-38(25-41(56)71)47(75)63-39(27-81-82-53(18-6-5-7-19-53)26-42(72)59-37(48(76)64-43)23-30-12-15-32(70)16-13-30)52(80)68-21-9-11-40(68)49(77)60-35(10-8-20-55)46(74)61-36(45(57)73)24-31-14-17-34(66-67-58)33(54)22-31/h12-17,22,28-29,35-40,43-44,69-70H,4-11,18-21,23-27,55H2,1-3H3,(H2,56,71)(H2,57,73)(H,59,72)(H,60,77)(H,61,74)(H,62,79)(H,63,75)(H,64,76)(H,65,78)/t28-,29+,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1.
What are the key properties of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1291.31 g/mol, XLogP of 1.12, 19 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10931265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).