benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate

C63H96N8O13 — CID 10630115

IUPACbenzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)N[C@@H](CCCCNC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)OCc1ccccc1
InChIInChI=1S/C63H96N8O13/c1-37(2)25-48(64)57(74)68-51(20-22-54(73)82-47-15-7-4-8-16-47)59(76)69-49(17-9-11-23-66-62(79)83-55-43-28-39-26-40(30-43)31-44(55)29-39)58(75)70-50(19-21-53(65)72)60(77)71-52(61(78)81-36-38-13-5-3-6-14-38)18-10-12-24-67-63(80)84-56-45-32-41-27-42(34-45)35-46(56)33-41/h3,5-6,13-14,37,39-52,55-56H,4,7-12,15-36,64H2,1-2H3,(H2,65,72)(H,66,79)(H,67,80)(H,68,74)(H,69,76)(H,70,75)(H,71,77)/t39?,40?,41?,42?,43?,44?,45?,46?,48-,49-,50-,51-,52-,55?,56?/m0/s1
InChIKeyFRIDAFSRFCDLNP-ORWMDUBSSA-N
MW1173.50 g/mol
LogP6.41
Rot. Bonds32

About benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate

benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate (PubChem CID 10630115) has the molecular formula C63H96N8O13 and a molecular weight of 1173.50 g/mol. Its IUPAC name is benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate
PubChem CID10630115
Molecular FormulaC63H96N8O13
Molecular Weight1173.50 g/mol
Exact Mass1172.71
IUPAC Namebenzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)N[C@@H](CCCCNC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)OCc1ccccc1
InChIInChI=1S/C63H96N8O13/c1-37(2)25-48(64)57(74)68-51(20-22-54(73)82-47-15-7-4-8-16-47)59(76)69-49(17-9-11-23-66-62(79)83-55-43-28-39-26-40(30-43)31-44(55)29-39)58(75)70-50(19-21-53(65)72)60(77)71-52(61(78)81-36-38-13-5-3-6-14-38)18-10-12-24-67-63(80)84-56-45-32-41-27-42(34-45)35-46(56)33-41/h3,5-6,13-14,37,39-52,55-56H,4,7-12,15-36,64H2,1-2H3,(H2,65,72)(H,66,79)(H,67,80)(H,68,74)(H,69,76)(H,70,75)(H,71,77)/t39?,40?,41?,42?,43?,44?,45?,46?,48-,49-,50-,51-,52-,55?,56?/m0/s1
InChIKeyFRIDAFSRFCDLNP-ORWMDUBSSA-N
XLogP6.41
TPSA314.77 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.50
LogP ≤ 56.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 10557144
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]-4-methylpentanoate
CID 15940120
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 132545282
benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 10581338
cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate
CID 10887518
benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 154533429
2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
CID 10506654
1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate
CID 75982869
cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
CID 10349654
6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18299669
benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
CID 18611910
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate?
The IUPAC name of benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate (CID 10630115) is benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate.
What is the SMILES notation for benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate?
The canonical SMILES for benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate is CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)N[C@@H](CCCCNC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate?
The InChIKey is FRIDAFSRFCDLNP-ORWMDUBSSA-N. The full InChI is InChI=1S/C63H96N8O13/c1-37(2)25-48(64)57(74)68-51(20-22-54(73)82-47-15-7-4-8-16-47)59(76)69-49(17-9-11-23-66-62(79)83-55-43-28-39-26-40(30-43)31-44(55)29-39)58(75)70-50(19-21-53(65)72)60(77)71-52(61(78)81-36-38-13-5-3-6-14-38)18-10-12-24-67-63(80)84-56-45-32-41-27-42(34-45)35-46(56)33-41/h3,5-6,13-14,37,39-52,55-56H,4,7-12,15-36,64H2,1-2H3,(H2,65,72)(H,66,79)(H,67,80)(H,68,74)(H,69,76)(H,70,75)(H,71,77)/t39?,40?,41?,42?,43?,44?,45?,46?,48-,49-,50-,51-,52-,55?,56?/m0/s1.
What are the key properties of benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate?
benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate has a molecular weight of 1173.50 g/mol, XLogP of 6.41, 32 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate is sourced from PubChem (CID 10630115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).