2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid

C40H63N5O16S2 — CID 145399048

About 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 145399048) has the molecular formula C40H63N5O16S2 and a molecular weight of 934.10 g/mol. Its IUPAC name is 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 145399048
• Molecular Formula: C40H63N5O16S2
• Molecular Weight: 934.10 g/mol
• Exact Mass: 933.37
• IUPAC Name: 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC1CCCOC(=O)CC(OC(=O)CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC=O)C(C)(C)C(=O)C(C)[C@@H](OC(=O)CSCC(NC=O)C(=O)NCC(=O)O)C(C)CCC1
• InChI: InChI=1S/C40H63N5O16S2/c1-23-8-6-10-24(2)35(61-34(53)21-62-18-27(44-22-47)37(55)43-17-31(49)50)25(3)36(54)40(4,5)29(16-32(51)59-15-7-9-23)60-33(52)20-63-19-28(38(56)42-13-14-46)45-30(48)12-11-26(41)39(57)58/h14,22-29,35H,6-13,15-21,41H2,1-5H3,(H,42,56)(H,43,55)(H,44,47)(H,45,48)(H,49,50)(H,57,58)/t23?,24?,25?,26?,27?,28?,29?,35-/m0/s1
• InChIKey: HVSBQXIVYJIHRF-NXCQTJTMSA-N
• XLogP: -0.02
• TPSA: 330.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.10
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid (CID 145399048) is 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid is CC1CCCOC(=O)CC(OC(=O)CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC=O)C(C)(C)C(=O)C(C)[C@@H](OC(=O)CSCC(NC=O)C(=O)NCC(=O)O)C(C)CCC1.

What is the InChIKey of 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HVSBQXIVYJIHRF-NXCQTJTMSA-N. The full InChI is InChI=1S/C40H63N5O16S2/c1-23-8-6-10-24(2)35(61-34(53)21-62-18-27(44-22-47)37(55)43-17-31(49)50)25(3)36(54)40(4,5)29(16-32(51)59-15-7-9-23)60-33(52)20-63-19-28(38(56)42-13-14-46)45-30(48)12-11-26(41)39(57)58/h14,22-29,35H,6-13,15-21,41H2,1-5H3,(H,42,56)(H,43,55)(H,44,47)(H,45,48)(H,49,50)(H,57,58)/t23?,24?,25?,26?,27?,28?,29?,35-/m0/s1.

What are the key properties of 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 934.10 g/mol, XLogP of -0.02, 23 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-[2-[[(8S)-8-[2-[3-(carboxymethylamino)-2-formamido-3-oxopropyl]sulfanylacetyl]oxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-4-yl]oxy]-2-oxoethyl]sulfanyl-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145399048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).