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

C40H60N12O13 — CID 134170499

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

(2S)-1-[(5S,8S,11S,14S,17S)-11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 134170499) has the molecular formula C40H60N12O13 and a molecular weight of 916.99 g/mol. Its IUPAC name is (2S)-1-[(5S,8S,11S,14S,17S)-11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(5S,8S,11S,14S,17S)-11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• PubChem CID: 134170499
• Molecular Formula: C40H60N12O13
• Molecular Weight: 916.99 g/mol
• Exact Mass: 916.44
• IUPAC Name: (2S)-1-[(5S,8S,11S,14S,17S)-11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)O)NC1=O
• InChI: InChI=1S/C40H60N12O13/c1-3-20(2)34-39(64)48-23(10-12-28(41)54)35(60)50-26(16-29(42)55)36(61)49-24(40(65)52-14-4-5-27(52)38(63)46-18-32(58)44-17-30(43)56)11-13-31(57)45-19-33(59)47-25(37(62)51-34)15-21-6-8-22(53)9-7-21/h6-9,20,23-28,34,53-54H,3-5,10-19,41H2,1-2H3,(H2,42,55)(H2,43,56)(H,44,58)(H,45,57)(H,46,63)(H,47,59)(H,48,64)(H,49,61)(H,50,60)(H,51,62)/t20-,23-,24-,25-,26-,27-,28?,34-/m0/s1
• InChIKey: UDPDMZXPWVUUJH-AFPGPQTGSA-N
• XLogP: -6.04
• TPSA: 405.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.99
LogP ≤ 5	-6.04
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(5S,8S,11S,14S,17S)-11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 134170499) is (2S)-1-[(5S,8S,11S,14S,17S)-11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(5S,8S,11S,14S,17S)-11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC(=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-[(5S,8S,11S,14S,17S)-11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The InChIKey is UDPDMZXPWVUUJH-AFPGPQTGSA-N. The full InChI is InChI=1S/C40H60N12O13/c1-3-20(2)34-39(64)48-23(10-12-28(41)54)35(60)50-26(16-29(42)55)36(61)49-24(40(65)52-14-4-5-27(52)38(63)46-18-32(58)44-17-30(43)56)11-13-31(57)45-19-33(59)47-25(37(62)51-34)15-21-6-8-22(53)9-7-21/h6-9,20,23-28,34,53-54H,3-5,10-19,41H2,1-2H3,(H2,42,55)(H2,43,56)(H,44,58)(H,45,57)(H,46,63)(H,47,59)(H,48,64)(H,49,61)(H,50,60)(H,51,62)/t20-,23-,24-,25-,26-,27-,28?,34-/m0/s1.

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

(2S)-1-[(5S,8S,11S,14S,17S)-11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 916.99 g/mol, XLogP of -6.04, 15 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(5S,8S,11S,14S,17S)-11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134170499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).