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

C54H79N11O13S2 — CID 166642521

About (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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 166642521) has the molecular formula C54H79N11O13S2 and a molecular weight of 1154.42 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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: 166642521
• Molecular Formula: C54H79N11O13S2
• Molecular Weight: 1154.42 g/mol
• Exact Mass: 1153.53
• IUPAC Name: (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(OC)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(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C54H79N11O13S2/c1-5-30(2)44-51(75)64-45(31(3)66)52(76)61-39(27-42(56)68)48(72)62-40(29-79-80-54(21-7-6-8-22-54)28-43(69)58-38(49(73)63-44)26-33-15-19-35(78-4)20-16-33)53(77)65-24-10-12-41(65)50(74)59-36(11-9-23-55)47(71)60-37(46(57)70)25-32-13-17-34(67)18-14-32/h13-20,30-31,36-41,44-45,66-67H,5-12,21-29,55H2,1-4H3,(H2,56,68)(H2,57,70)(H,58,69)(H,59,74)(H,60,71)(H,61,76)(H,62,72)(H,63,73)(H,64,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44?,45-/m0/s1
• InChIKey: XNFZULVFMCTJAC-YZKNTFOMSA-N
• XLogP: -0.41
• TPSA: 385.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.42
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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 166642521) is (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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)C1NC(=O)[C@H](Cc2ccc(OC)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(O)cc2)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-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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 XNFZULVFMCTJAC-YZKNTFOMSA-N. The full InChI is InChI=1S/C54H79N11O13S2/c1-5-30(2)44-51(75)64-45(31(3)66)52(76)61-39(27-42(56)68)48(72)62-40(29-79-80-54(21-7-6-8-22-54)28-43(69)58-38(49(73)63-44)26-33-15-19-35(78-4)20-16-33)53(77)65-24-10-12-41(65)50(74)59-36(11-9-23-55)47(71)60-37(46(57)70)25-32-13-17-34(67)18-14-32/h13-20,30-31,36-41,44-45,66-67H,5-12,21-29,55H2,1-4H3,(H2,56,68)(H2,57,70)(H,58,69)(H,59,74)(H,60,71)(H,61,76)(H,62,72)(H,63,73)(H,64,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44?,45-/m0/s1.

What are the key properties of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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 1154.42 g/mol, XLogP of -0.41, 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-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)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 166642521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).