CID 53258677

C119H160GaN21O34S4+ — CID 53258677

IUPAC—
SMILESCC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(/C=C/C3=C(Oc4ccc(S(=O)(=O)O)cc4)/C(=C/C=C4/N(CCCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)CCC3)C(C)(C)c3cc(S(=O)(=O)O)ccc32)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCCCNC(=O)C[C@@H](C(=O)O)NC1=O.[68Ga]
InChIInChI=1S/C119H159N21O34S4.Ga/c1-73(2)58-91-113(156)133-95(117(160)161)64-101(143)122-46-19-17-31-90(111(154)126-74(3)109(152)130-94(61-80-66-120-72-125-80)114(157)131-93(60-79-65-123-88-29-15-14-28-85(79)88)110(153)124-67-102(144)128-92(59-76-24-11-9-12-25-76)115(158)134-107(75(4)141)116(159)132-91)129-112(155)89(127-103(145)68-135-49-51-136(69-104(146)147)53-55-138(71-106(150)151)56-54-137(52-50-135)70-105(148)149)30-16-18-45-121-100(142)32-13-10-20-47-139-96-41-39-83(177(168,169)170)62-86(96)118(5,6)98(139)43-33-77-26-23-27-78(108(77)174-81-35-37-82(38-36-81)176(165,166)167)34-44-99-119(7,8)87-63-84(178(171,172)173)40-42-97(87)140(99)48-21-22-57-175(162,163)164;/h9,11-12,14-15,24-25,28-29,33-44,62-63,65-66,72-75,89-95,107,123,141H,10,13,16-23,26-27,30-32,45-61,64,67-71H2,1-8H3,(H20-,120,121,122,124,125,126,127,128,129,130,131,132,133,134,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173);/p+1/t74-,75+,89-,90-,91-,92-,93-,94-,95-,107-;/m0./s1/i;1-2
InChIKeyVBFPRLCQHYAFAU-KSRSGTHDSA-O
MW2624.90 g/mol
LogP2.73
Rot. Bonds45

About CID 53258677

CID 53258677 (PubChem CID 53258677) has the molecular formula C119H160GaN21O34S4+ and a molecular weight of 2624.90 g/mol.

Molecular Properties

Compound NameCID 53258677
PubChem CID53258677
Molecular FormulaC119H160GaN21O34S4+
Molecular Weight2624.90 g/mol
Exact Mass2622.96
IUPAC Name—
SMILESCC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(/C=C/C3=C(Oc4ccc(S(=O)(=O)O)cc4)/C(=C/C=C4/N(CCCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)CCC3)C(C)(C)c3cc(S(=O)(=O)O)ccc32)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCCCNC(=O)C[C@@H](C(=O)O)NC1=O.[68Ga]
InChIInChI=1S/C119H159N21O34S4.Ga/c1-73(2)58-91-113(156)133-95(117(160)161)64-101(143)122-46-19-17-31-90(111(154)126-74(3)109(152)130-94(61-80-66-120-72-125-80)114(157)131-93(60-79-65-123-88-29-15-14-28-85(79)88)110(153)124-67-102(144)128-92(59-76-24-11-9-12-25-76)115(158)134-107(75(4)141)116(159)132-91)129-112(155)89(127-103(145)68-135-49-51-136(69-104(146)147)53-55-138(71-106(150)151)56-54-137(52-50-135)70-105(148)149)30-16-18-45-121-100(142)32-13-10-20-47-139-96-41-39-83(177(168,169)170)62-86(96)118(5,6)98(139)43-33-77-26-23-27-78(108(77)174-81-35-37-82(38-36-81)176(165,166)167)34-44-99-119(7,8)87-63-84(178(171,172)173)40-42-97(87)140(99)48-21-22-57-175(162,163)164;/h9,11-12,14-15,24-25,28-29,33-44,62-63,65-66,72-75,89-95,107,123,141H,10,13,16-23,26-27,30-32,45-61,64,67-71H2,1-8H3,(H20-,120,121,122,124,125,126,127,128,129,130,131,132,133,134,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173);/p+1/t74-,75+,89-,90-,91-,92-,93-,94-,95-,107-;/m0./s1/i;1-2
InChIKeyVBFPRLCQHYAFAU-KSRSGTHDSA-O
XLogP2.73
TPSA809.02 Ų
H-Bond Donors23
H-Bond Acceptors32
Rotatable Bonds45
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002624.90
LogP ≤ 52.73
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[(2R)-1-[[4-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-4-oxobutyl]amino]-6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174251612
(2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126664087
IRDye 800 Maleimide
CID 172871688
1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 165399855
1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 174185955
(2S)-2-[[(1S)-1-carboxy-5-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 71504856
(2S)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfanyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126664069
2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid
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(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-(propanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of CID 53258677?
The IUPAC name of CID 53258677 (CID 53258677) is not available.
What is the SMILES notation for CID 53258677?
The canonical SMILES for CID 53258677 is CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(/C=C/C3=C(Oc4ccc(S(=O)(=O)O)cc4)/C(=C/C=C4/N(CCCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)CCC3)C(C)(C)c3cc(S(=O)(=O)O)ccc32)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCCCNC(=O)C[C@@H](C(=O)O)NC1=O.[68Ga].
What is the InChIKey of CID 53258677?
The InChIKey is VBFPRLCQHYAFAU-KSRSGTHDSA-O. The full InChI is InChI=1S/C119H159N21O34S4.Ga/c1-73(2)58-91-113(156)133-95(117(160)161)64-101(143)122-46-19-17-31-90(111(154)126-74(3)109(152)130-94(61-80-66-120-72-125-80)114(157)131-93(60-79-65-123-88-29-15-14-28-85(79)88)110(153)124-67-102(144)128-92(59-76-24-11-9-12-25-76)115(158)134-107(75(4)141)116(159)132-91)129-112(155)89(127-103(145)68-135-49-51-136(69-104(146)147)53-55-138(71-106(150)151)56-54-137(52-50-135)70-105(148)149)30-16-18-45-121-100(142)32-13-10-20-47-139-96-41-39-83(177(168,169)170)62-86(96)118(5,6)98(139)43-33-77-26-23-27-78(108(77)174-81-35-37-82(38-36-81)176(165,166)167)34-44-99-119(7,8)87-63-84(178(171,172)173)40-42-97(87)140(99)48-21-22-57-175(162,163)164;/h9,11-12,14-15,24-25,28-29,33-44,62-63,65-66,72-75,89-95,107,123,141H,10,13,16-23,26-27,30-32,45-61,64,67-71H2,1-8H3,(H20-,120,121,122,124,125,126,127,128,129,130,131,132,133,134,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173);/p+1/t74-,75+,89-,90-,91-,92-,93-,94-,95-,107-;/m0./s1/i;1-2.
What are the key properties of CID 53258677?
CID 53258677 has a molecular weight of 2624.90 g/mol, XLogP of 2.73, 45 rotatable bonds, 23 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53258677 is sourced from PubChem (CID 53258677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).