(2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide

About (2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide

(2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide (PubChem CID 167554556) has the molecular formula C52H56N10O7 and a molecular weight of 933.08 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide.

Molecular Properties

Compound Name	(2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
PubChem CID	167554556
Molecular Formula	C52H56N10O7
Molecular Weight	933.08 g/mol
Exact Mass	932.43
IUPAC Name	(2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
SMILES	C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5ccc(-c6cc(C(=O)n7ccc8cc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)ccc87)n(C)c6)cc5)n4)c(C)cc3C(=O)N2C1
InChI	InChI=1S/C52H56N10O7/c1-29(2)47(53)50(66)55-32(5)49(65)56-37-14-15-41-35(22-37)16-17-61(41)52(68)42-23-36(27-59(42)6)34-12-10-33(11-13-34)21-43(63)48-58-45(28-60(48)7)57-46(64)9-8-18-69-44-24-40-39(20-31(44)4)51(67)62-26-30(3)19-38(62)25-54-40/h10-17,20,22-25,27-29,32,38,47H,3,8-9,18-19,21,26,53H2,1-2,4-7H3,(H,55,66)(H,56,65)(H,57,64)/t32-,38-,47-/m0/s1
InChIKey	RFOZXCIEQBZQGD-YZSXLJIMSA-N
XLogP	6.51
TPSA	217.04 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	16
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.08
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide (CID 167554556) is (2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide is C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5ccc(-c6cc(C(=O)n7ccc8cc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)ccc87)n(C)c6)cc5)n4)c(C)cc3C(=O)N2C1.

What is the InChIKey of (2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?

The InChIKey is RFOZXCIEQBZQGD-YZSXLJIMSA-N. The full InChI is InChI=1S/C52H56N10O7/c1-29(2)47(53)50(66)55-32(5)49(65)56-37-14-15-41-35(22-37)16-17-61(41)52(68)42-23-36(27-59(42)6)34-12-10-33(11-13-34)21-43(63)48-58-45(28-60(48)7)57-46(64)9-8-18-69-44-24-40-39(20-31(44)4)51(67)62-26-30(3)19-38(62)25-54-40/h10-17,20,22-25,27-29,32,38,47H,3,8-9,18-19,21,26,53H2,1-2,4-7H3,(H,55,66)(H,56,65)(H,57,64)/t32-,38-,47-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide is sourced from PubChem (CID 167554556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).