(4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C53H75FN8O15 — CID 167147485

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 167147485) has the molecular formula C53H75FN8O15 and a molecular weight of 1083.22 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 167147485
• Molecular Formula: C53H75FN8O15
• Molecular Weight: 1083.22 g/mol
• Exact Mass: 1082.53
• IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COCNC(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)cc2)O1
• InChI: InChI=1S/C53H75FN8O15/c1-7-9-43-76-40-22-34-35-20-29(4)33-21-32(63)17-18-50(33,5)52(35,54)38(64)23-51(34,6)53(40,77-43)39(65)26-74-27-59-41(66)24-58-49(73)75-25-30-11-13-31(14-12-30)60-46(70)37(10-8-19-57-48(56)72)61-47(71)44(28(2)3)62-45(69)36(55)15-16-42(67)68/h11-14,17-18,21,28-29,34-38,40,43-44,64H,7-10,15-16,19-20,22-27,55H2,1-6H3,(H,58,73)(H,59,66)(H,60,70)(H,61,71)(H,62,69)(H,67,68)(H3,56,57,72)/t29-,34-,35-,36-,37-,38-,40+,43?,44-,50-,51-,52-,53+/m0/s1
• InChIKey: WQVXKOVJCFSQQP-JBSSXJNSSA-N
• XLogP: 2.28
• TPSA: 355.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.22
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 167147485) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COCNC(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)cc2)O1.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WQVXKOVJCFSQQP-JBSSXJNSSA-N. The full InChI is InChI=1S/C53H75FN8O15/c1-7-9-43-76-40-22-34-35-20-29(4)33-21-32(63)17-18-50(33,5)52(35,54)38(64)23-51(34,6)53(40,77-43)39(65)26-74-27-59-41(66)24-58-49(73)75-25-30-11-13-31(14-12-30)60-46(70)37(10-8-19-57-48(56)72)61-47(71)44(28(2)3)62-45(69)36(55)15-16-42(67)68/h11-14,17-18,21,28-29,34-38,40,43-44,64H,7-10,15-16,19-20,22-27,55H2,1-6H3,(H,58,73)(H,59,66)(H,60,70)(H,61,71)(H,62,69)(H,67,68)(H3,56,57,72)/t29-,34-,35-,36-,37-,38-,40+,43?,44-,50-,51-,52-,53+/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1083.22 g/mol, XLogP of 2.28, 25 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167147485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).