(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide

C74H105N21O13 — CID 59350425

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](C(C)=O)C(C)C)c(=O)c3c2)CC1
InChIInChI=1S/C74H105N21O13/c1-8-43(6)63(77)71(106)86-55(16-11-12-24-75)73(108)94-28-26-93(27-29-94)48-20-23-53-51(34-48)72(107)95(40-84-53)38-62(99)85-54(17-13-25-81-74(78)79)65(100)90-59(33-47-37-80-39-83-47)68(103)88-57(31-45-18-21-49(97)22-19-45)67(102)87-56(30-41(2)3)66(101)91-60(35-61(76)98)69(104)89-58(70(105)92-64(42(4)5)44(7)96)32-46-36-82-52-15-10-9-14-50(46)52/h9-10,14-15,18-23,34,36-37,39-43,54-60,63-64,82,97H,8,11-13,16-17,24-33,35,38,75,77H2,1-7H3,(H2,76,98)(H,80,83)(H,85,99)(H,86,106)(H,87,102)(H,88,103)(H,89,104)(H,90,100)(H,91,101)(H,92,105)(H4,78,79,81)/t43-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1
InChIKeyDHFFOOHASJNTQK-YXUQJFLUSA-N
MW1496.79 g/mol
LogP-0.72
Rot. Bonds41

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide (PubChem CID 59350425) has the molecular formula C74H105N21O13 and a molecular weight of 1496.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide
PubChem CID59350425
Molecular FormulaC74H105N21O13
Molecular Weight1496.79 g/mol
Exact Mass1495.82
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](C(C)=O)C(C)C)c(=O)c3c2)CC1
InChIInChI=1S/C74H105N21O13/c1-8-43(6)63(77)71(106)86-55(16-11-12-24-75)73(108)94-28-26-93(27-29-94)48-20-23-53-51(34-48)72(107)95(40-84-53)38-62(99)85-54(17-13-25-81-74(78)79)65(100)90-59(33-47-37-80-39-83-47)68(103)88-57(31-45-18-21-49(97)22-19-45)67(102)87-56(30-41(2)3)66(101)91-60(35-61(76)98)69(104)89-58(70(105)92-64(42(4)5)44(7)96)32-46-36-82-52-15-10-9-14-50(46)52/h9-10,14-15,18-23,34,36-37,39-43,54-60,63-64,82,97H,8,11-13,16-17,24-33,35,38,75,77H2,1-7H3,(H2,76,98)(H,80,83)(H,85,99)(H,86,106)(H,87,102)(H,88,103)(H,89,104)(H,90,100)(H,91,101)(H,92,105)(H4,78,79,81)/t43-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1
InChIKeyDHFFOOHASJNTQK-YXUQJFLUSA-N
XLogP-0.72
TPSA532.54 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds41
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001496.79
LogP ≤ 5-0.72
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide (CID 59350425) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](C(C)=O)C(C)C)c(=O)c3c2)CC1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide?
The InChIKey is DHFFOOHASJNTQK-YXUQJFLUSA-N. The full InChI is InChI=1S/C74H105N21O13/c1-8-43(6)63(77)71(106)86-55(16-11-12-24-75)73(108)94-28-26-93(27-29-94)48-20-23-53-51(34-48)72(107)95(40-84-53)38-62(99)85-54(17-13-25-81-74(78)79)65(100)90-59(33-47-37-80-39-83-47)68(103)88-57(31-45-18-21-49(97)22-19-45)67(102)87-56(30-41(2)3)66(101)91-60(35-61(76)98)69(104)89-58(70(105)92-64(42(4)5)44(7)96)32-46-36-82-52-15-10-9-14-50(46)52/h9-10,14-15,18-23,34,36-37,39-43,54-60,63-64,82,97H,8,11-13,16-17,24-33,35,38,75,77H2,1-7H3,(H2,76,98)(H,80,83)(H,85,99)(H,86,106)(H,87,102)(H,88,103)(H,89,104)(H,90,100)(H,91,101)(H,92,105)(H4,78,79,81)/t43-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide has a molecular weight of 1496.79 g/mol, XLogP of -0.72, 41 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 59350425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).