tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate

tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate (PubChem CID 157439840) has the molecular formula C64H74FN7O15 and a molecular weight of 1200.33 g/mol. Its IUPAC name is tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate.

Molecular Properties

Compound Name	tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate
PubChem CID	157439840
Molecular Formula	C64H74FN7O15
Molecular Weight	1200.33 g/mol
Exact Mass	1199.52
IUPAC Name	tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)[C@@H](CC(=O)CCCCCN1C(=O)C=CC1=O)CC(=O)OC(C)(C)C)CC3
InChI	InChI=1S/C64H74FN7O15/c1-6-64(85)44-31-49-59-42(34-72(49)61(83)43(44)35-86-62(64)84)58-46(20-19-41-36(2)45(65)32-48(70-59)57(41)58)68-52(77)17-13-26-66-51(76)23-21-50(75)47(28-37-14-9-7-10-15-37)69-53(78)22-18-40(74)33-67-60(82)38(30-56(81)87-63(3,4)5)29-39(73)16-11-8-12-27-71-54(79)24-25-55(71)80/h7,9-10,14-15,24-25,31-32,38,46-47,85H,6,8,11-13,16-23,26-30,33-35H2,1-5H3,(H,66,76)(H,67,82)(H,68,77)(H,69,78)/t38-,46-,47-,64-/m0/s1
InChIKey	OSVIMKWJJDUUOR-NURADISYSA-N
XLogP	4.86
TPSA	312.71 Å²
H-Bond Donors	5
H-Bond Acceptors	17
Rotatable Bonds	29
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1200.33
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate?

The IUPAC name of tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate (CID 157439840) is tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate.

What is the SMILES notation for tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate?

The canonical SMILES for tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)[C@@H](CC(=O)CCCCCN1C(=O)C=CC1=O)CC(=O)OC(C)(C)C)CC3.

What is the InChIKey of tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate?

The InChIKey is OSVIMKWJJDUUOR-NURADISYSA-N. The full InChI is InChI=1S/C64H74FN7O15/c1-6-64(85)44-31-49-59-42(34-72(49)61(83)43(44)35-86-62(64)84)58-46(20-19-41-36(2)45(65)32-48(70-59)57(41)58)68-52(77)17-13-26-66-51(76)23-21-50(75)47(28-37-14-9-7-10-15-37)69-53(78)22-18-40(74)33-67-60(82)38(30-56(81)87-63(3,4)5)29-39(73)16-11-8-12-27-71-54(79)24-25-55(71)80/h7,9-10,14-15,24-25,31-32,38,46-47,85H,6,8,11-13,16-23,26-30,33-35H2,1-5H3,(H,66,76)(H,67,82)(H,68,77)(H,69,78)/t38-,46-,47-,64-/m0/s1.

What are the key properties of tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate?

Where does this data come from?

All data for tert-butyl (3S)-10-(2,5-dioxopyrrol-1-yl)-3-[[5-[[(2S)-6-[[4-[[(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]amino]-4-oxobutyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-5-oxodecanoate is sourced from PubChem (CID 157439840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).