(4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide

C33H55N11O10 — CID 71472995

About (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide

(4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide (PubChem CID 71472995) has the molecular formula C33H55N11O10 and a molecular weight of 765.87 g/mol. Its IUPAC name is (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide.

Molecular Properties

• Compound Name: (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide
• PubChem CID: 71472995
• Molecular Formula: C33H55N11O10
• Molecular Weight: 765.87 g/mol
• Exact Mass: 765.41
• IUPAC Name: (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)[C@@H]2CCCN2C(=O)N1)C(N)=O
• InChI: InChI=1S/C33H55N11O10/c1-16-26(47)23-12-8-14-44(23)33(54)42-21(29(50)39-17(2)27(37)48)11-5-4-10-20(40-28(49)19(35)9-6-7-13-34)30(51)41-22(15-24(36)46)31(52)43-25(18(3)45)32(53)38-16/h4-5,16-23,25,45H,6-15,34-35H2,1-3H3,(H2,36,46)(H2,37,48)(H,38,53)(H,39,50)(H,40,49)(H,41,51)(H,42,54)(H,43,52)/b5-4+/t16-,17-,18+,19-,20-,21-,22-,23-,25-/m0/s1
• InChIKey: MNXYRSZXOFDCAP-WMKAEYKMSA-N
• XLogP: -4.89
• 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	-4.89
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 (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide?

The IUPAC name of (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide (CID 71472995) is (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide.

What is the SMILES notation for (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide?

The canonical SMILES for (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide is C[C@H](NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)[C@@H]2CCCN2C(=O)N1)C(N)=O.

What is the InChIKey of (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide?

The InChIKey is MNXYRSZXOFDCAP-WMKAEYKMSA-N. The full InChI is InChI=1S/C33H55N11O10/c1-16-26(47)23-12-8-14-44(23)33(54)42-21(29(50)39-17(2)27(37)48)11-5-4-10-20(40-28(49)19(35)9-6-7-13-34)30(51)41-22(15-24(36)46)31(52)43-25(18(3)45)32(53)38-16/h4-5,16-23,25,45H,6-15,34-35H2,1-3H3,(H2,36,46)(H2,37,48)(H,38,53)(H,39,50)(H,40,49)(H,41,51)(H,42,54)(H,43,52)/b5-4+/t16-,17-,18+,19-,20-,21-,22-,23-,25-/m0/s1.

What are the key properties of (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide?

(4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide has a molecular weight of 765.87 g/mol, XLogP of -4.89, 12 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6E,9S,12S,15S,18S,20S)-12-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-9-[[(2S)-2,6-diaminohexanoyl]amino]-15-[(1R)-1-hydroxyethyl]-18-methyl-2,10,13,16,19-pentaoxo-1,3,11,14,17-pentazabicyclo[18.3.0]tricos-6-ene-4-carboxamide is sourced from PubChem (CID 71472995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).