(2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 174357318) has the molecular formula C47H53FN8O12 and a molecular weight of 940.98 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name	(2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
PubChem CID	174357318
Molecular Formula	C47H53FN8O12
Molecular Weight	940.98 g/mol
Exact Mass	940.38
IUPAC Name	(2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
SMILES	CCOCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
InChI	InChI=1S/C47H53FN8O12/c1-4-47(65)30-16-35-43-28(21-56(35)45(63)29(30)22-68-46(47)64)42-32(12-11-27-25(3)31(48)17-33(55-43)41(27)42)53-40(61)23-67-24-52-38(59)19-51-44(62)34(15-26-9-7-6-8-10-26)54-39(60)20-50-37(58)18-49-36(57)13-14-66-5-2/h6-10,16-17,32,34,65H,4-5,11-15,18-24H2,1-3H3,(H,49,57)(H,50,58)(H,51,62)(H,52,59)(H,53,61)(H,54,60)/t32-,34-,47-/m0/s1
InChIKey	YGSNNMRHUMZWBJ-GNDNIQBMSA-N
XLogP	0.22
TPSA	274.48 Å²
H-Bond Donors	7
H-Bond Acceptors	14
Rotatable Bonds	20
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.98
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (CID 174357318) is (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide is CCOCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC.

What is the InChIKey of (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is YGSNNMRHUMZWBJ-GNDNIQBMSA-N. The full InChI is InChI=1S/C47H53FN8O12/c1-4-47(65)30-16-35-43-28(21-56(35)45(63)29(30)22-68-46(47)64)42-32(12-11-27-25(3)31(48)17-33(55-43)41(27)42)53-40(61)23-67-24-52-38(59)19-51-44(62)34(15-26-9-7-6-8-10-26)54-39(60)20-50-37(58)18-49-36(57)13-14-66-5-2/h6-10,16-17,32,34,65H,4-5,11-15,18-24H2,1-3H3,(H,49,57)(H,50,58)(H,51,62)(H,52,59)(H,53,61)(H,54,60)/t32-,34-,47-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

Where does this data come from?

All data for (2S)-2-[[2-[[2-(3-ethoxypropanoylamino)acetyl]amino]acetyl]amino]-N-[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 174357318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).