(2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 163531903) has the molecular formula C53H74FN11O6 and a molecular weight of 980.24 g/mol. Its IUPAC name is (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
PubChem CID	163531903
Molecular Formula	C53H74FN11O6
Molecular Weight	980.24 g/mol
Exact Mass	979.58
IUPAC Name	(2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
SMILES	C=C(NC)C(=O)NC(C(=O)N1C[C@@H](NCCCCCCCCC(=O)NCCN2CC(C)Oc3ccc(F)cc3[C@@H](C)Nc3ccn4ncc(c4n3)C2=O)C[C@H]1C(=O)N[C@H](CC)c1ccccc1)C(C)(C)C
InChI	InChI=1S/C53H74FN11O6/c1-9-42(37-19-15-14-16-20-37)60-50(68)43-30-39(33-64(43)52(70)47(53(5,6)7)62-49(67)36(4)55-8)56-25-18-13-11-10-12-17-21-46(66)57-26-28-63-32-34(2)71-44-23-22-38(54)29-40(44)35(3)59-45-24-27-65-48(61-45)41(31-58-65)51(63)69/h14-16,19-20,22-24,27,29,31,34-35,39,42-43,47,55-56H,4,9-13,17-18,21,25-26,28,30,32-33H2,1-3,5-8H3,(H,57,66)(H,59,61)(H,60,68)(H,62,67)/t34?,35-,39+,42-,43+,47?/m1/s1
InChIKey	DTRZKAOKXCFKAP-RCEACJOWSA-N
XLogP	6.20
TPSA	203.43 Å²
H-Bond Donors	6
H-Bond Acceptors	12
Rotatable Bonds	21
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	980.24
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 163531903) is (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is C=C(NC)C(=O)NC(C(=O)N1C[C@@H](NCCCCCCCCC(=O)NCCN2CC(C)Oc3ccc(F)cc3[C@@H](C)Nc3ccn4ncc(c4n3)C2=O)C[C@H]1C(=O)N[C@H](CC)c1ccccc1)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is DTRZKAOKXCFKAP-RCEACJOWSA-N. The full InChI is InChI=1S/C53H74FN11O6/c1-9-42(37-19-15-14-16-20-37)60-50(68)43-30-39(33-64(43)52(70)47(53(5,6)7)62-49(67)36(4)55-8)56-25-18-13-11-10-12-17-21-46(66)57-26-28-63-32-34(2)71-44-23-22-38(54)29-40(44)35(3)59-45-24-27-65-48(61-45)41(31-58-65)51(63)69/h14-16,19-20,22-24,27,29,31,34-35,39,42-43,47,55-56H,4,9-13,17-18,21,25-26,28,30,32-33H2,1-3,5-8H3,(H,57,66)(H,59,61)(H,60,68)(H,62,67)/t34?,35-,39+,42-,43+,47?/m1/s1.

What are the key properties of (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

Where does this data come from?

All data for (2S,4S)-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-4-[[9-[2-[(3R)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]-9-oxononyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163531903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).