(2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C63H58Br2N8O9 — CID 126489691

IUPAC(2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCNCC(=O)NC1CN(C(=O)c2ccc(Oc3ccc(C(=O)N4CC(NC(=O)[C@H](C)NC)C(=O)N(Cc5c(OC)ccc6cc(Br)ccc56)c5ccccc54)cc3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIInChI=1S/C63H58Br2N8O9/c1-37(67-3)59(75)69-51-36-73(55-13-9-7-11-53(55)71(63(51)79)34-49-47-27-21-43(65)31-41(47)19-29-57(49)81-5)61(77)39-16-24-45(25-17-39)82-44-22-14-38(15-23-44)60(76)72-35-50(68-58(74)32-66-2)62(78)70(52-10-6-8-12-54(52)72)33-48-46-26-20-42(64)30-40(46)18-28-56(48)80-4/h6-31,37,50-51,66-67H,32-36H2,1-5H3,(H,68,74)(H,69,75)/t37-,50?,51?/m0/s1
InChIKeyKZHMZSDBRAMXQQ-JQOBAPSTSA-N
MW1231.01 g/mol
LogP9.51
Rot. Bonds16

About (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 126489691) has the molecular formula C63H58Br2N8O9 and a molecular weight of 1231.01 g/mol. Its IUPAC name is (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID126489691
Molecular FormulaC63H58Br2N8O9
Molecular Weight1231.01 g/mol
Exact Mass1228.27
IUPAC Name(2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCNCC(=O)NC1CN(C(=O)c2ccc(Oc3ccc(C(=O)N4CC(NC(=O)[C@H](C)NC)C(=O)N(Cc5c(OC)ccc6cc(Br)ccc56)c5ccccc54)cc3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIInChI=1S/C63H58Br2N8O9/c1-37(67-3)59(75)69-51-36-73(55-13-9-7-11-53(55)71(63(51)79)34-49-47-27-21-43(65)31-41(47)19-29-57(49)81-5)61(77)39-16-24-45(25-17-39)82-44-22-14-38(15-23-44)60(76)72-35-50(68-58(74)32-66-2)62(78)70(52-10-6-8-12-54(52)72)33-48-46-26-20-42(64)30-40(46)18-28-56(48)80-4/h6-31,37,50-51,66-67H,32-36H2,1-5H3,(H,68,74)(H,69,75)/t37-,50?,51?/m0/s1
InChIKeyKZHMZSDBRAMXQQ-JQOBAPSTSA-N
XLogP9.51
TPSA191.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.01
LogP ≤ 59.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118076820
N-[(3S)-1-(4-acetamidobenzoyl)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 135305117
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-methylsulfonylbenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72711480
N-[1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118076777
2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
CID 118076985
N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(5-methylfuran-2-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118077179
N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(3-methoxypropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118076766
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(3-methoxypropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118076760
(2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 90231685
CID 123204941
CID 123204941
methyl 5-[[(3S)-1-(4-aminobenzoyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate;hydrochloride
CID 118076943
(2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
CID 148971901

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 126489691) is (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNCC(=O)NC1CN(C(=O)c2ccc(Oc3ccc(C(=O)N4CC(NC(=O)[C@H](C)NC)C(=O)N(Cc5c(OC)ccc6cc(Br)ccc56)c5ccccc54)cc3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.
What is the InChIKey of (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is KZHMZSDBRAMXQQ-JQOBAPSTSA-N. The full InChI is InChI=1S/C63H58Br2N8O9/c1-37(67-3)59(75)69-51-36-73(55-13-9-7-11-53(55)71(63(51)79)34-49-47-27-21-43(65)31-41(47)19-29-57(49)81-5)61(77)39-16-24-45(25-17-39)82-44-22-14-38(15-23-44)60(76)72-35-50(68-58(74)32-66-2)62(78)70(52-10-6-8-12-54(52)72)33-48-46-26-20-42(64)30-40(46)18-28-56(48)80-4/h6-31,37,50-51,66-67H,32-36H2,1-5H3,(H,68,74)(H,69,75)/t37-,50?,51?/m0/s1.
What are the key properties of (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 1231.01 g/mol, XLogP of 9.51, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 126489691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).