methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate

C26H47N5O9 — CID 90165183

IUPACmethyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate
SMILESCOC(=O)[C@@H]1CCOCCCCOC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C26H47N5O9/c1-17-21(32)30-19(24(35)37-5)11-15-38-13-8-9-14-39-16-20(23(34)29-17)31-22(33)18(27)10-6-7-12-28-25(36)40-26(2,3)4/h17-20H,6-16,27H2,1-5H3,(H,28,36)(H,29,34)(H,30,32)(H,31,33)/t17-,18-,19-,20-/m0/s1
InChIKeyBACUJYDSUFYBPP-MUGJNUQGSA-N
MW573.69 g/mol
LogP-0.13
Rot. Bonds8

About methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate

methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate (PubChem CID 90165183) has the molecular formula C26H47N5O9 and a molecular weight of 573.69 g/mol. Its IUPAC name is methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate
PubChem CID90165183
Molecular FormulaC26H47N5O9
Molecular Weight573.69 g/mol
Exact Mass573.34
IUPAC Namemethyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate
SMILESCOC(=O)[C@@H]1CCOCCCCOC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C26H47N5O9/c1-17-21(32)30-19(24(35)37-5)11-15-38-13-8-9-14-39-16-20(23(34)29-17)31-22(33)18(27)10-6-7-12-28-25(36)40-26(2,3)4/h17-20H,6-16,27H2,1-5H3,(H,28,36)(H,29,34)(H,30,32)(H,31,33)/t17-,18-,19-,20-/m0/s1
InChIKeyBACUJYDSUFYBPP-MUGJNUQGSA-N
XLogP-0.13
TPSA196.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate with MolForge

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Related Compounds

methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate
CID 90165266
methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate
CID 147633108
methyl 9-amino-6-methyl-5,8-dioxo-1,11-dioxa-4,7-diazacyclopentadecane-3-carboxylate
CID 123217426
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxolan-3-yl)hexanoic acid
CID 165486598
tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate
CID 90184453
methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 126687950
methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate
CID 90184449
methyl (2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-cyclohexylpropanoate
CID 10811693
[2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54545330
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate?
The IUPAC name of methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate (CID 90165183) is methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate.
What is the SMILES notation for methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate?
The canonical SMILES for methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate is COC(=O)[C@@H]1CCOCCCCOC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate?
The InChIKey is BACUJYDSUFYBPP-MUGJNUQGSA-N. The full InChI is InChI=1S/C26H47N5O9/c1-17-21(32)30-19(24(35)37-5)11-15-38-13-8-9-14-39-16-20(23(34)29-17)31-22(33)18(27)10-6-7-12-28-25(36)40-26(2,3)4/h17-20H,6-16,27H2,1-5H3,(H,28,36)(H,29,34)(H,30,32)(H,31,33)/t17-,18-,19-,20-/m0/s1.
What are the key properties of methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate?
methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate has a molecular weight of 573.69 g/mol, XLogP of -0.13, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate is sourced from PubChem (CID 90165183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).