(2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide

(2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide (PubChem CID 167610091) has the molecular formula C60H69FN6O12 and a molecular weight of 1085.24 g/mol. Its IUPAC name is (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide.

Molecular Properties

Compound Name	(2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
PubChem CID	167610091
Molecular Formula	C60H69FN6O12
Molecular Weight	1085.24 g/mol
Exact Mass	1084.50
IUPAC Name	(2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
SMILES	CC[C@@]1(C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)Cc1ccccc1)CC3
InChI	InChI=1S/C60H69FN6O12/c1-7-60(6)44-27-48-55-42(30-67(48)58(76)43(44)31-79-59(60)77)54-46(18-17-40-34(4)45(61)28-47(65-55)53(40)54)64-50(71)32-78-23-21-39(69)29-62-56(74)37(24-36-14-10-8-11-15-36)25-49(70)35(5)63-57(75)41(33(2)3)26-38(68)16-12-9-13-22-66-51(72)19-20-52(66)73/h8,10-11,14-15,19-20,27-28,33,35,37,41,46H,7,9,12-13,16-18,21-26,29-32H2,1-6H3,(H,62,74)(H,63,75)(H,64,71)/t35-,37+,41-,46-,60+/m0/s1
InChIKey	LBFQZQAIDGTECQ-BRHBHWDISA-N
XLogP	5.83
TPSA	246.31 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	26
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.24
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The IUPAC name of (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide (CID 167610091) is (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The canonical SMILES for (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide is CC[C@@]1(C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)Cc1ccccc1)CC3.

What is the InChIKey of (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The InChIKey is LBFQZQAIDGTECQ-BRHBHWDISA-N. The full InChI is InChI=1S/C60H69FN6O12/c1-7-60(6)44-27-48-55-42(30-67(48)58(76)43(44)31-79-59(60)77)54-46(18-17-40-34(4)45(61)28-47(65-55)53(40)54)64-50(71)32-78-23-21-39(69)29-62-56(74)37(24-36-14-10-8-11-15-36)25-49(70)35(5)63-57(75)41(33(2)3)26-38(68)16-12-9-13-22-66-51(72)19-20-52(66)73/h8,10-11,14-15,19-20,27-28,33,35,37,41,46H,7,9,12-13,16-18,21-26,29-32H2,1-6H3,(H,62,74)(H,63,75)(H,64,71)/t35-,37+,41-,46-,60+/m0/s1.

What are the key properties of (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

Where does this data come from?

All data for (2S)-N-[(2S,5R)-5-benzyl-6-[[4-[2-[[(10R,23S)-10-ethyl-18-fluoro-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]-2-oxoethoxy]-2-oxobutyl]amino]-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide is sourced from PubChem (CID 167610091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).