(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide (PubChem CID 167175192) has the molecular formula C42H57N7O10 and a molecular weight of 819.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide
PubChem CID	167175192
Molecular Formula	C42H57N7O10
Molecular Weight	819.96 g/mol
Exact Mass	819.42
IUPAC Name	(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide
SMILES	CCN(CC)CCCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)NCOCCCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChI	InChI=1S/C42H57N7O10/c1-6-42(55)29-17-32-37-27(20-49(32)40(53)28(29)21-57-41(42)54)25(26-16-33-34(59-23-58-33)18-31(26)46-37)12-11-15-56-22-45-35(50)19-44-38(51)30(47-39(52)36(43)24(4)5)13-9-10-14-48(7-2)8-3/h16-18,24,30,36,55H,6-15,19-23,43H2,1-5H3,(H,44,51)(H,45,50)(H,47,52)/t30-,36-,42-/m0/s1
InChIKey	BAMFTIDPTRPODM-FPMOSFNASA-N
XLogP	1.93
TPSA	225.67 Å²
H-Bond Donors	5
H-Bond Acceptors	14
Rotatable Bonds	20
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.96
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide (CID 167175192) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide is CCN(CC)CCCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)NCOCCCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide?

The InChIKey is BAMFTIDPTRPODM-FPMOSFNASA-N. The full InChI is InChI=1S/C42H57N7O10/c1-6-42(55)29-17-32-37-27(20-49(32)40(53)28(29)21-57-41(42)54)25(26-16-33-34(59-23-58-33)18-31(26)46-37)12-11-15-56-22-45-35(50)19-44-38(51)30(47-39(52)36(43)24(4)5)13-9-10-14-48(7-2)8-3/h16-18,24,30,36,55H,6-15,19-23,43H2,1-5H3,(H,44,51)(H,45,50)(H,47,52)/t30-,36-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide?

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(diethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 167175192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).