(2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C51H76N8O19S3 — CID 145398998

About (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 145398998) has the molecular formula C51H76N8O19S3 and a molecular weight of 1201.41 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 145398998
• Molecular Formula: C51H76N8O19S3
• Molecular Weight: 1201.41 g/mol
• Exact Mass: 1200.44
• IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](C)C(=O)C(C)(C)[C@@H](OC(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)N1
• InChI: InChI=1S/C51H76N8O19S3/c1-25-9-8-14-51(7)36(78-51)16-32(26(2)15-29-20-81-28(4)56-29)57-39(62)17-35(76-42(67)23-79-21-33(46(70)54-18-40(63)64)58-37(60)12-10-30(52)48(72)73)50(5,6)45(69)27(3)44(25)77-43(68)24-80-22-34(47(71)55-19-41(65)66)59-38(61)13-11-31(53)49(74)75/h15,20,25,27,30-36,44H,8-14,16-19,21-24,52-53H2,1-7H3,(H,54,70)(H,55,71)(H,57,62)(H,58,60)(H,59,61)(H,63,64)(H,65,66)(H,72,73)(H,74,75)/b26-15+/t25-,27+,30-,31-,32-,33-,34-,35-,36-,44-,51+/m0/s1
• InChIKey: KGNVNKKJYUTRAO-JJEYFUPMSA-N
• XLogP: 0.37
• TPSA: 441.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.41
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 145398998) is (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](C)C(=O)C(C)(C)[C@@H](OC(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)N1.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KGNVNKKJYUTRAO-JJEYFUPMSA-N. The full InChI is InChI=1S/C51H76N8O19S3/c1-25-9-8-14-51(7)36(78-51)16-32(26(2)15-29-20-81-28(4)56-29)57-39(62)17-35(76-42(67)23-79-21-33(46(70)54-18-40(63)64)58-37(60)12-10-30(52)48(72)73)50(5,6)45(69)27(3)44(25)77-43(68)24-80-22-34(47(71)55-19-41(65)66)59-38(61)13-11-31(53)49(74)75/h15,20,25,27,30-36,44H,8-14,16-19,21-24,52-53H2,1-7H3,(H,54,70)(H,55,71)(H,57,62)(H,58,60)(H,59,61)(H,63,64)(H,65,66)(H,72,73)(H,74,75)/b26-15+/t25-,27+,30-,31-,32-,33-,34-,35-,36-,44-,51+/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1201.41 g/mol, XLogP of 0.37, 28 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-3-[2-[[(1S,3S,7S,10R,11S,12S,16R)-11-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylacetyl]oxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145398998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).