(2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C47H74N12O12 — CID 177397592

About (2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 177397592) has the molecular formula C47H74N12O12 and a molecular weight of 999.18 g/mol. Its IUPAC name is (2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-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,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 177397592
• Molecular Formula: C47H74N12O12
• Molecular Weight: 999.18 g/mol
• Exact Mass: 998.55
• IUPAC Name: (2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-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)CCCCCC[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(CCC(N)=O)NC1=O
• InChI: InChI=1S/C47H74N12O12/c1-5-26(4)39-46(70)53-30(18-19-36(49)61)42(66)56-34(23-37(50)62)43(67)54-31(47(71)59-20-10-13-35(59)45(69)57-32(21-25(2)3)41(65)52-24-38(51)63)12-9-7-6-8-11-29(48)40(64)55-33(44(68)58-39)22-27-14-16-28(60)17-15-27/h14-17,25-26,29-35,39,60H,5-13,18-24,48H2,1-4H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,70)(H,54,67)(H,55,64)(H,56,66)(H,57,69)(H,58,68)/t26-,29-,30?,31-,32-,33-,34-,35-,39-/m0/s1
• InChIKey: PYBJDSUUVGVRPE-SYZVSYLLSA-N
• XLogP: -2.65
• TPSA: 399.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.18
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-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,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 177397592) is (2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-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,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-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,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-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)CCCCCC[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(CCC(N)=O)NC1=O.

What is the InChIKey of (2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is PYBJDSUUVGVRPE-SYZVSYLLSA-N. The full InChI is InChI=1S/C47H74N12O12/c1-5-26(4)39-46(70)53-30(18-19-36(49)61)42(66)56-34(23-37(50)62)43(67)54-31(47(71)59-20-10-13-35(59)45(69)57-32(21-25(2)3)41(65)52-24-38(51)63)12-9-7-6-8-11-29(48)40(64)55-33(44(68)58-39)22-27-14-16-28(60)17-15-27/h14-17,25-26,29-35,39,60H,5-13,18-24,48H2,1-4H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,70)(H,54,67)(H,55,64)(H,56,66)(H,57,69)(H,58,68)/t26-,29-,30?,31-,32-,33-,34-,35-,39-/m0/s1.

What are the key properties of (2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 999.18 g/mol, XLogP of -2.65, 17 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177397592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).