N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide

C55H62N6O8S2 — CID 145028812

IUPACN-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide
SMILESCCC(CC)NC(=O)CCCSSC(C)CC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C55H62N6O8S2/c1-6-38(7-2)58-52(62)17-12-18-70-71-33(3)19-53(63)59-39-21-34(31-68-50-27-44-42(25-48(50)66-4)54(64)60-40(29-56-44)23-36-13-8-10-15-46(36)60)20-35(22-39)32-69-51-28-45-43(26-49(51)67-5)55(65)61-41(30-57-45)24-37-14-9-11-16-47(37)61/h8-11,13-16,20-22,25-28,33,38,40-41,56-57H,6-7,12,17-19,23-24,29-32H2,1-5H3,(H,58,62)(H,59,63)/t33?,40-,41?/m0/s1
InChIKeyFFWPCPJKMKDHBT-ODQJYYOISA-N
MW999.27 g/mol
LogP10.04
Rot. Bonds20

About N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide

N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide (PubChem CID 145028812) has the molecular formula C55H62N6O8S2 and a molecular weight of 999.27 g/mol. Its IUPAC name is N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide.

Molecular Properties

Compound NameN-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide
PubChem CID145028812
Molecular FormulaC55H62N6O8S2
Molecular Weight999.27 g/mol
Exact Mass998.41
IUPAC NameN-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide
SMILESCCC(CC)NC(=O)CCCSSC(C)CC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C55H62N6O8S2/c1-6-38(7-2)58-52(62)17-12-18-70-71-33(3)19-53(63)59-39-21-34(31-68-50-27-44-42(25-48(50)66-4)54(64)60-40(29-56-44)23-36-13-8-10-15-46(36)60)20-35(22-39)32-69-51-28-45-43(26-49(51)67-5)55(65)61-41(30-57-45)24-37-14-9-11-16-47(37)61/h8-11,13-16,20-22,25-28,33,38,40-41,56-57H,6-7,12,17-19,23-24,29-32H2,1-5H3,(H,58,62)(H,59,63)/t33?,40-,41?/m0/s1
InChIKeyFFWPCPJKMKDHBT-ODQJYYOISA-N
XLogP10.04
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.27
LogP ≤ 510.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanamide
CID 145028854
methyl 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 126497058
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxoheptanamide
CID 146613681
4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1,5-dimethyl-2,3-dihydroindol-2-yl)methylamino]-4-formyl-2-methoxyphenoxy]methyl]anilino]-1-oxopropan-2-yl]disulfanyl]-N-pentan-3-ylpentanamide
CID 145028860
N-[(2S)-1-[[1-[3-[[2-methoxy-4-methyl-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 134445040
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 164803645
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethenoxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxoheptanamide
CID 155018322
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]heptanamide
CID 170119930
(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 166959678
methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
CID 59440256
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide
CID 129191129
N-[3-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)propanamide
CID 139542542

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide?
The IUPAC name of N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide (CID 145028812) is N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide.
What is the SMILES notation for N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide?
The canonical SMILES for N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide is CCC(CC)NC(=O)CCCSSC(C)CC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.
What is the InChIKey of N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide?
The InChIKey is FFWPCPJKMKDHBT-ODQJYYOISA-N. The full InChI is InChI=1S/C55H62N6O8S2/c1-6-38(7-2)58-52(62)17-12-18-70-71-33(3)19-53(63)59-39-21-34(31-68-50-27-44-42(25-48(50)66-4)54(64)60-40(29-56-44)23-36-13-8-10-15-46(36)60)20-35(22-39)32-69-51-28-45-43(26-49(51)67-5)55(65)61-41(30-57-45)24-37-14-9-11-16-47(37)61/h8-11,13-16,20-22,25-28,33,38,40-41,56-57H,6-7,12,17-19,23-24,29-32H2,1-5H3,(H,58,62)(H,59,63)/t33?,40-,41?/m0/s1.
What are the key properties of N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide?
N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide has a molecular weight of 999.27 g/mol, XLogP of 10.04, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide is sourced from PubChem (CID 145028812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).