(3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C69H74FN9O23 — CID 177120968

About (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 177120968) has the molecular formula C69H74FN9O23 and a molecular weight of 1416.39 g/mol. Its IUPAC name is (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 177120968
• Molecular Formula: C69H74FN9O23
• Molecular Weight: 1416.39 g/mol
• Exact Mass: 1415.49
• IUPAC Name: (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)O[C@H](CNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CN(C)CC(N)=O)c1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)c([N+](=O)[O-])c1)CC3
• InChI: InChI=1S/C69H74FN9O23/c1-4-69(93)43-24-49-58-40(27-78(49)63(87)42(43)31-98-66(69)90)57-46(15-14-35-33(2)44(70)25-47(75-58)56(35)57)76-68(92)101-52(34-13-17-51(48(23-34)79(94)95)100-65-61(86)59(84)60(85)62(102-65)64(88)89)26-73-54(82)18-16-45(50(80)28-77(3)29-53(71)81)74-55(83)32-97-22-21-96-20-19-72-67(91)99-30-41-38-11-7-5-9-36(38)37-10-6-8-12-39(37)41/h5-13,17,23-25,41,45-46,52,59-62,65,84-86,93H,4,14-16,18-22,26-32H2,1-3H3,(H2,71,81)(H,72,91)(H,73,82)(H,74,83)(H,76,92)(H,88,89)/t45-,46-,52+,59-,60-,61?,62?,65+,69-/m0/s1
• InChIKey: BJPPJPNAHPXSMZ-IEOZLQNESA-N
• XLogP: 2.10
• TPSA: 457.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.39
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 177120968) is (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)O[C@H](CNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CN(C)CC(N)=O)c1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)c([N+](=O)[O-])c1)CC3.

What is the InChIKey of (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BJPPJPNAHPXSMZ-IEOZLQNESA-N. The full InChI is InChI=1S/C69H74FN9O23/c1-4-69(93)43-24-49-58-40(27-78(49)63(87)42(43)31-98-66(69)90)57-46(15-14-35-33(2)44(70)25-47(75-58)56(35)57)76-68(92)101-52(34-13-17-51(48(23-34)79(94)95)100-65-61(86)59(84)60(85)62(102-65)64(88)89)26-73-54(82)18-16-45(50(80)28-77(3)29-53(71)81)74-55(83)32-97-22-21-96-20-19-72-67(91)99-30-41-38-11-7-5-9-36(38)37-10-6-8-12-39(37)41/h5-13,17,23-25,41,45-46,52,59-62,65,84-86,93H,4,14-16,18-22,26-32H2,1-3H3,(H2,71,81)(H,72,91)(H,73,82)(H,74,83)(H,76,92)(H,88,89)/t45-,46-,52+,59-,60-,61?,62?,65+,69-/m0/s1.

What are the key properties of (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1416.39 g/mol, XLogP of 2.10, 29 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6S)-6-[4-[(1S)-2-[[(4S)-6-[(2-amino-2-oxoethyl)-methylamino]-4-[[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl]amino]-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 177120968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).