(3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+))

C120H190Gd3N30O38+9 — CID 78324830

IUPAC(3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+))
SMILESCC(C(=O)NCC(=O)NCC(NC(=O)CNC(=O)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCCc1cc(C#Cc2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc(CCCCNC(=O)C(CNC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd+3].[Gd+3].[Gd+3]
InChIInChI=1S/C120H190N30O38.3Gd/c1-82(146-48-40-138(74-106(166)167)32-24-134(70-102(158)159)25-33-139(41-49-146)75-107(168)169)114(182)127-65-96(151)125-63-94(131-98(153)67-129-116(184)84(3)148-52-44-142(78-110(174)175)36-28-136(72-104(162)163)29-37-143(45-53-148)79-111(176)177)119(187)123-19-7-5-10-87-56-88(58-89(57-87)13-14-90-59-92(62-122-61-90)93(60-101(156)157)133-118(186)91-12-9-23-150(69-91)100(155)16-15-86-17-21-121-22-18-86)11-6-8-20-124-120(188)95(132-99(154)68-130-117(185)85(4)149-54-46-144(80-112(178)179)38-30-137(73-105(164)165)31-39-145(47-55-149)81-113(180)181)64-126-97(152)66-128-115(183)83(2)147-50-42-140(76-108(170)171)34-26-135(71-103(160)161)27-35-141(43-51-147)77-109(172)173;;;/h56-59,61-62,82-86,91,93-95,121H,5-12,15-55,60,63-81H2,1-4H3,(H,123,187)(H,124,188)(H,125,151)(H,126,152)(H,127,182)(H,128,183)(H,129,184)(H,130,185)(H,131,153)(H,132,154)(H,133,186)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181);;;/q;3*+3/t82?,83?,84?,85?,91-,93+,94?,95?;;;/m1.../s1
InChIKeyMHXVFTRRJKOCBK-KFTXPEJBSA-N
MW3132.76 g/mol
LogP-10.87
Rot. Bonds66

About (3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+))

(3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+)) (PubChem CID 78324830) has the molecular formula C120H190Gd3N30O38+9 and a molecular weight of 3132.76 g/mol. Its IUPAC name is (3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+)).

Molecular Properties

Compound Name(3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+))
PubChem CID78324830
Molecular FormulaC120H190Gd3N30O38+9
Molecular Weight3132.76 g/mol
Exact Mass3133.15
IUPAC Name(3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+))
SMILESCC(C(=O)NCC(=O)NCC(NC(=O)CNC(=O)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCCc1cc(C#Cc2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc(CCCCNC(=O)C(CNC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd+3].[Gd+3].[Gd+3]
InChIInChI=1S/C120H190N30O38.3Gd/c1-82(146-48-40-138(74-106(166)167)32-24-134(70-102(158)159)25-33-139(41-49-146)75-107(168)169)114(182)127-65-96(151)125-63-94(131-98(153)67-129-116(184)84(3)148-52-44-142(78-110(174)175)36-28-136(72-104(162)163)29-37-143(45-53-148)79-111(176)177)119(187)123-19-7-5-10-87-56-88(58-89(57-87)13-14-90-59-92(62-122-61-90)93(60-101(156)157)133-118(186)91-12-9-23-150(69-91)100(155)16-15-86-17-21-121-22-18-86)11-6-8-20-124-120(188)95(132-99(154)68-130-117(185)85(4)149-54-46-144(80-112(178)179)38-30-137(73-105(164)165)31-39-145(47-55-149)81-113(180)181)64-126-97(152)66-128-115(183)83(2)147-50-42-140(76-108(170)171)34-26-135(71-103(160)161)27-35-141(43-51-147)77-109(172)173;;;/h56-59,61-62,82-86,91,93-95,121H,5-12,15-55,60,63-81H2,1-4H3,(H,123,187)(H,124,188)(H,125,151)(H,126,152)(H,127,182)(H,128,183)(H,129,184)(H,130,185)(H,131,153)(H,132,154)(H,133,186)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181);;;/q;3*+3/t82?,83?,84?,85?,91-,93+,94?,95?;;;/m1.../s1
InChIKeyMHXVFTRRJKOCBK-KFTXPEJBSA-N
XLogP-10.87
TPSA902.07 Ų
H-Bond Donors25
H-Bond Acceptors43
Rotatable Bonds66
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003132.76
LogP ≤ 5-10.87
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze (3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+))?
The IUPAC name of (3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+)) (CID 78324830) is (3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+)).
What is the SMILES notation for (3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+))?
The canonical SMILES for (3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+)) is CC(C(=O)NCC(=O)NCC(NC(=O)CNC(=O)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCCc1cc(C#Cc2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc(CCCCNC(=O)C(CNC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd+3].[Gd+3].[Gd+3].
What is the InChIKey of (3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+))?
The InChIKey is MHXVFTRRJKOCBK-KFTXPEJBSA-N. The full InChI is InChI=1S/C120H190N30O38.3Gd/c1-82(146-48-40-138(74-106(166)167)32-24-134(70-102(158)159)25-33-139(41-49-146)75-107(168)169)114(182)127-65-96(151)125-63-94(131-98(153)67-129-116(184)84(3)148-52-44-142(78-110(174)175)36-28-136(72-104(162)163)29-37-143(45-53-148)79-111(176)177)119(187)123-19-7-5-10-87-56-88(58-89(57-87)13-14-90-59-92(62-122-61-90)93(60-101(156)157)133-118(186)91-12-9-23-150(69-91)100(155)16-15-86-17-21-121-22-18-86)11-6-8-20-124-120(188)95(132-99(154)68-130-117(185)85(4)149-54-46-144(80-112(178)179)38-30-137(73-105(164)165)31-39-145(47-55-149)81-113(180)181)64-126-97(152)66-128-115(183)83(2)147-50-42-140(76-108(170)171)34-26-135(71-103(160)161)27-35-141(43-51-147)77-109(172)173;;;/h56-59,61-62,82-86,91,93-95,121H,5-12,15-55,60,63-81H2,1-4H3,(H,123,187)(H,124,188)(H,125,151)(H,126,152)(H,127,182)(H,128,183)(H,129,184)(H,130,185)(H,131,153)(H,132,154)(H,133,186)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181);;;/q;3*+3/t82?,83?,84?,85?,91-,93+,94?,95?;;;/m1.../s1.
What are the key properties of (3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+))?
(3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+)) has a molecular weight of 3132.76 g/mol, XLogP of -10.87, 66 rotatable bonds, 25 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[2-[3,5-bis[4-[2,3-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoylamino]butyl]phenyl]ethynyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;tris(gadolinium(3+)) is sourced from PubChem (CID 78324830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).