tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C63H103N11O20 — CID 10942266

IUPACtert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C63H103N11O20/c1-37(50(80)67-34-47(77)69-40(27-31-48(78)91-60(5,6)7)53(83)73-44(36-90-59(2,3)4)56(86)93-62(11,12)13)68-51(81)41(25-29-45(64)75)71-52(82)39(24-20-21-33-66-57(87)94-63(14,15)16)70-54(84)42(28-32-49(79)92-61(8,9)10)72-55(85)43(26-30-46(65)76)74-58(88)89-35-38-22-18-17-19-23-38/h17-19,22-23,37,39-44H,20-21,24-36H2,1-16H3,(H2,64,75)(H2,65,76)(H,66,87)(H,67,80)(H,68,81)(H,69,77)(H,70,84)(H,71,82)(H,72,85)(H,73,83)(H,74,88)/t37-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKeyPESFHAGRUPAHIT-JBNHEJHRSA-N
MW1334.57 g/mol
LogP1.95
Rot. Bonds37

About tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate

tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 10942266) has the molecular formula C63H103N11O20 and a molecular weight of 1334.57 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID10942266
Molecular FormulaC63H103N11O20
Molecular Weight1334.57 g/mol
Exact Mass1333.74
IUPAC Nametert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C63H103N11O20/c1-37(50(80)67-34-47(77)69-40(27-31-48(78)91-60(5,6)7)53(83)73-44(36-90-59(2,3)4)56(86)93-62(11,12)13)68-51(81)41(25-29-45(64)75)71-52(82)39(24-20-21-33-66-57(87)94-63(14,15)16)70-54(84)42(28-32-49(79)92-61(8,9)10)72-55(85)43(26-30-46(65)76)74-58(88)89-35-38-22-18-17-19-23-38/h17-19,22-23,37,39-44H,20-21,24-36H2,1-16H3,(H2,64,75)(H2,65,76)(H,66,87)(H,67,80)(H,68,81)(H,69,77)(H,70,84)(H,71,82)(H,72,85)(H,73,83)(H,74,88)/t37-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKeyPESFHAGRUPAHIT-JBNHEJHRSA-N
XLogP1.95
TPSA454.67 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001334.57
LogP ≤ 51.95
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoate
CID 131710172
tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate
CID 11082864
methyl 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]acetate
CID 15480283
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate
CID 134347217
tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 154642459
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
CID 14630980
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 10942266) is tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate is C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is PESFHAGRUPAHIT-JBNHEJHRSA-N. The full InChI is InChI=1S/C63H103N11O20/c1-37(50(80)67-34-47(77)69-40(27-31-48(78)91-60(5,6)7)53(83)73-44(36-90-59(2,3)4)56(86)93-62(11,12)13)68-51(81)41(25-29-45(64)75)71-52(82)39(24-20-21-33-66-57(87)94-63(14,15)16)70-54(84)42(28-32-49(79)92-61(8,9)10)72-55(85)43(26-30-46(65)76)74-58(88)89-35-38-22-18-17-19-23-38/h17-19,22-23,37,39-44H,20-21,24-36H2,1-16H3,(H2,64,75)(H2,65,76)(H,66,87)(H,67,80)(H,68,81)(H,69,77)(H,70,84)(H,71,82)(H,72,85)(H,73,83)(H,74,88)/t37-,39-,40-,41-,42-,43-,44-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1334.57 g/mol, XLogP of 1.95, 37 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 10942266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).