tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate

C65H68FN9O14 — CID 126571623

About tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate

tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate (PubChem CID 126571623) has the molecular formula C65H68FN9O14 and a molecular weight of 1218.31 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate
• PubChem CID: 126571623
• Molecular Formula: C65H68FN9O14
• Molecular Weight: 1218.31 g/mol
• Exact Mass: 1217.49
• IUPAC Name: tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate
• SMILES: CO[C@@]1(C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)CC3
• InChI: InChI=1S/C65H68FN9O14/c1-34-36-20-21-46(57-41-31-75-50(58(41)73-48(56(36)57)26-45(34)66)25-44-43(61(75)83)33-87-62(84)65(44,5)86-6)74-60(82)47(22-23-55(80)89-64(2,3)4)71-53(78)29-67-51(76)27-69-59(81)49(24-35-14-8-7-9-15-35)72-54(79)30-68-52(77)28-70-63(85)88-32-42-39-18-12-10-16-37(39)38-17-11-13-19-40(38)42/h7-19,25-26,42,46-47,49H,20-24,27-33H2,1-6H3,(H,67,76)(H,68,77)(H,69,81)(H,70,85)(H,71,78)(H,72,79)(H,74,82)/t46-,47-,49-,65+/m0/s1
• InChIKey: SIUKKOHWUNKZQO-OLYQXIQXSA-N
• XLogP: 4.12
• TPSA: 309.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.31
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate (CID 126571623) is tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate is CO[C@@]1(C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)CC3.

What is the InChIKey of tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate?

The InChIKey is SIUKKOHWUNKZQO-OLYQXIQXSA-N. The full InChI is InChI=1S/C65H68FN9O14/c1-34-36-20-21-46(57-41-31-75-50(58(41)73-48(56(36)57)26-45(34)66)25-44-43(61(75)83)33-87-62(84)65(44,5)86-6)74-60(82)47(22-23-55(80)89-64(2,3)4)71-53(78)29-67-51(76)27-69-59(81)49(24-35-14-8-7-9-15-35)72-54(79)30-68-52(77)28-70-63(85)88-32-42-39-18-12-10-16-37(39)38-17-11-13-19-40(38)42/h7-19,25-26,42,46-47,49H,20-24,27-33H2,1-6H3,(H,67,76)(H,68,77)(H,69,81)(H,70,85)(H,71,78)(H,72,79)(H,74,82)/t46-,47-,49-,65+/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate?

tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate has a molecular weight of 1218.31 g/mol, XLogP of 4.12, 21 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[2-[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(10R,23S)-18-fluoro-10-methoxy-10,19-dimethyl-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]amino]-5-oxopentanoate is sourced from PubChem (CID 126571623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).