(3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide

C33H55N11O10 — CID 73355888

About (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide

(3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide (PubChem CID 73355888) has the molecular formula C33H55N11O10 and a molecular weight of 765.87 g/mol. Its IUPAC name is (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide
• PubChem CID: 73355888
• Molecular Formula: C33H55N11O10
• Molecular Weight: 765.87 g/mol
• Exact Mass: 765.41
• IUPAC Name: (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1CC=CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
• InChI: InChI=1S/C33H55N11O10/c1-16(26(37)47)38-29(50)20-10-4-5-11-21(40-28(49)19(35)9-6-7-13-34)30(51)42-22(15-24(36)46)33(54)44-14-8-12-23(44)31(52)39-17(2)27(48)43-25(18(3)45)32(53)41-20/h4-5,16-23,25,45H,6-15,34-35H2,1-3H3,(H2,36,46)(H2,37,47)(H,38,50)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,48)/t16-,17-,18+,19-,20-,21-,22-,23-,25-/m0/s1
• InChIKey: VYNXDUILZBYCBG-RINJQUNASA-N
• XLogP: -5.53
• TPSA: 353.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.87
LogP ≤ 5	-5.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide?

The IUPAC name of (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide (CID 73355888) is (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide.

What is the SMILES notation for (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide?

The canonical SMILES for (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide is C[C@H](NC(=O)[C@@H]1CC=CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O.

What is the InChIKey of (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide?

The InChIKey is VYNXDUILZBYCBG-RINJQUNASA-N. The full InChI is InChI=1S/C33H55N11O10/c1-16(26(37)47)38-29(50)20-10-4-5-11-21(40-28(49)19(35)9-6-7-13-34)30(51)42-22(15-24(36)46)33(54)44-14-8-12-23(44)31(52)39-17(2)27(48)43-25(18(3)45)32(53)41-20/h4-5,16-23,25,45H,6-15,34-35H2,1-3H3,(H2,36,46)(H2,37,47)(H,38,50)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,48)/t16-,17-,18+,19-,20-,21-,22-,23-,25-/m0/s1.

What are the key properties of (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide?

(3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide has a molecular weight of 765.87 g/mol, XLogP of -5.53, 12 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide is sourced from PubChem (CID 73355888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).