(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide

C45H75N7O6 — CID 6320650

IUPAC(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide
SMILESCCCCC(C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN1CCOCC1)C(C)C)N1CCN(C(=O)N2CCN(C)CC2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C45H75N7O6/c1-5-6-18-39(51-25-26-52(45(57)50-23-21-48(4)22-24-50)40(44(51)56)32-36-16-11-8-12-17-36)43(55)47-38(31-35-14-9-7-10-15-35)41(53)33-37(34(2)3)42(54)46-19-13-20-49-27-29-58-30-28-49/h8,11-12,16-17,34-35,37-41,53H,5-7,9-10,13-15,18-33H2,1-4H3,(H,46,54)(H,47,55)/t37-,38-,39?,40-,41-/m0/s1
InChIKeyMHDPODTZCSJXKV-HMZUZTJKSA-N
MW810.14 g/mol
LogP3.98
Rot. Bonds19

About (2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide

(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide (PubChem CID 6320650) has the molecular formula C45H75N7O6 and a molecular weight of 810.14 g/mol. Its IUPAC name is (2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide
PubChem CID6320650
Molecular FormulaC45H75N7O6
Molecular Weight810.14 g/mol
Exact Mass809.58
IUPAC Name(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide
SMILESCCCCC(C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN1CCOCC1)C(C)C)N1CCN(C(=O)N2CCN(C)CC2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C45H75N7O6/c1-5-6-18-39(51-25-26-52(45(57)50-23-21-48(4)22-24-50)40(44(51)56)32-36-16-11-8-12-17-36)43(55)47-38(31-35-14-9-7-10-15-35)41(53)33-37(34(2)3)42(54)46-19-13-20-49-27-29-58-30-28-49/h8,11-12,16-17,34-35,37-41,53H,5-7,9-10,13-15,18-33H2,1-4H3,(H,46,54)(H,47,55)/t37-,38-,39?,40-,41-/m0/s1
InChIKeyMHDPODTZCSJXKV-HMZUZTJKSA-N
XLogP3.98
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.14
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide (CID 6320650) is (2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide is CCCCC(C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN1CCOCC1)C(C)C)N1CCN(C(=O)N2CCN(C)CC2)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide?
The InChIKey is MHDPODTZCSJXKV-HMZUZTJKSA-N. The full InChI is InChI=1S/C45H75N7O6/c1-5-6-18-39(51-25-26-52(45(57)50-23-21-48(4)22-24-50)40(44(51)56)32-36-16-11-8-12-17-36)43(55)47-38(31-35-14-9-7-10-15-35)41(53)33-37(34(2)3)42(54)46-19-13-20-49-27-29-58-30-28-49/h8,11-12,16-17,34-35,37-41,53H,5-7,9-10,13-15,18-33H2,1-4H3,(H,46,54)(H,47,55)/t37-,38-,39?,40-,41-/m0/s1.
What are the key properties of (2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide has a molecular weight of 810.14 g/mol, XLogP of 3.98, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide is sourced from PubChem (CID 6320650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).