(2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide

C59H102N12O23 — CID 175637992

IUPAC(2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)CN(N)/C=C(\N)COCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C59H102N12O23/c1-37(2)51(58(89)67-42(10-8-19-64-59(61)90)56(87)65-40-14-12-38(33-72)13-15-40)68-57(88)41(66-47(79)11-4-3-7-20-71-49(81)16-17-50(71)82)9-5-6-18-63-48(80)32-70(62)29-39(60)36-94-28-27-93-26-25-92-24-23-91-22-21-69(30-43(75)52(83)54(85)45(77)34-73)31-44(76)53(84)55(86)46(78)35-74/h12-17,29,37,41-46,51-55,72-78,83-86H,3-11,18-28,30-36,60,62H2,1-2H3,(H,63,80)(H,65,87)(H,66,79)(H,67,89)(H,68,88)(H3,61,64,90)/b39-29-/t41-,42-,43-,44-,45+,46+,51-,52+,53+,54+,55+/m0/s1
InChIKeyHMXZZMPOFMDGCQ-HRCWRBAUSA-N
MW1347.53 g/mol
LogP-7.34
Rot. Bonds53

About (2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide

(2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide (PubChem CID 175637992) has the molecular formula C59H102N12O23 and a molecular weight of 1347.53 g/mol. Its IUPAC name is (2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide.

Molecular Properties

Compound Name(2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
PubChem CID175637992
Molecular FormulaC59H102N12O23
Molecular Weight1347.53 g/mol
Exact Mass1346.72
IUPAC Name(2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)CN(N)/C=C(\N)COCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C59H102N12O23/c1-37(2)51(58(89)67-42(10-8-19-64-59(61)90)56(87)65-40-14-12-38(33-72)13-15-40)68-57(88)41(66-47(79)11-4-3-7-20-71-49(81)16-17-50(71)82)9-5-6-18-63-48(80)32-70(62)29-39(60)36-94-28-27-93-26-25-92-24-23-91-22-21-69(30-43(75)52(83)54(85)45(77)34-73)31-44(76)53(84)55(86)46(78)35-74/h12-17,29,37,41-46,51-55,72-78,83-86H,3-11,18-28,30-36,60,62H2,1-2H3,(H,63,80)(H,65,87)(H,66,79)(H,67,89)(H,68,88)(H3,61,64,90)/b39-29-/t41-,42-,43-,44-,45+,46+,51-,52+,53+,54+,55+/m0/s1
InChIKeyHMXZZMPOFMDGCQ-HRCWRBAUSA-N
XLogP-7.34
TPSA555.97 Ų
H-Bond Donors20
H-Bond Acceptors27
Rotatable Bonds53
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.53
LogP ≤ 5-7.34
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide with MolForge

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Related Compounds

(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
CID 167299503
(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
CID 167299500
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 129280705
[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 167299506
N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 174353832
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166671241
(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-(4-ethylphenyl)pentanamide
CID 146507149
5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 171745070
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 167089277
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?
The IUPAC name of (2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide (CID 175637992) is (2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide.
What is the SMILES notation for (2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?
The canonical SMILES for (2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide is CC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)CN(N)/C=C(\N)COCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of (2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?
The InChIKey is HMXZZMPOFMDGCQ-HRCWRBAUSA-N. The full InChI is InChI=1S/C59H102N12O23/c1-37(2)51(58(89)67-42(10-8-19-64-59(61)90)56(87)65-40-14-12-38(33-72)13-15-40)68-57(88)41(66-47(79)11-4-3-7-20-71-49(81)16-17-50(71)82)9-5-6-18-63-48(80)32-70(62)29-39(60)36-94-28-27-93-26-25-92-24-23-91-22-21-69(30-43(75)52(83)54(85)45(77)34-73)31-44(76)53(84)55(86)46(78)35-74/h12-17,29,37,41-46,51-55,72-78,83-86H,3-11,18-28,30-36,60,62H2,1-2H3,(H,63,80)(H,65,87)(H,66,79)(H,67,89)(H,68,88)(H3,61,64,90)/b39-29-/t41-,42-,43-,44-,45+,46+,51-,52+,53+,54+,55+/m0/s1.
What are the key properties of (2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?
(2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide has a molecular weight of 1347.53 g/mol, XLogP of -7.34, 53 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide is sourced from PubChem (CID 175637992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).