(4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid

C98H136N22O30 — CID 155173736

IUPAC(4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CC[C@H](NC(=O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1
InChIInChI=1S/C98H136N22O30/c1-7-99-95(144)90-109-107-88(67-49-65(59(3)4)74(121)51-76(67)123)119(90)63-13-9-61(10-14-63)53-111-36-42-117(43-37-111)81(128)23-17-72(97(146)118-44-38-112(39-45-118)54-62-11-15-64(16-12-62)120-89(108-110-91(120)96(145)100-8-2)68-50-66(60(5)6)75(122)52-77(68)124)104-79(126)27-28-102-92(141)69(18-24-82(129)130)105-94(143)71(20-26-84(133)134)106-93(142)70(19-25-83(131)132)103-80(127)58-150-48-47-149-46-29-101-78(125)22-21-73(98(147)148)116-40-34-114(56-86(137)138)32-30-113(55-85(135)136)31-33-115(35-41-116)57-87(139)140/h9-16,49-52,59-60,69-73,121-124H,7-8,17-48,53-58H2,1-6H3,(H,99,144)(H,100,145)(H,101,125)(H,102,141)(H,103,127)(H,104,126)(H,105,143)(H,106,142)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,147,148)/t69-,70-,71-,72+,73-/m1/s1
InChIKeyIZSPPDDFDXQCPN-TXOLLIRASA-N
MW2102.29 g/mol
LogP-0.58
Rot. Bonds56

About (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid (PubChem CID 155173736) has the molecular formula C98H136N22O30 and a molecular weight of 2102.29 g/mol. Its IUPAC name is (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
PubChem CID155173736
Molecular FormulaC98H136N22O30
Molecular Weight2102.29 g/mol
Exact Mass2100.98
IUPAC Name(4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CC[C@H](NC(=O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1
InChIInChI=1S/C98H136N22O30/c1-7-99-95(144)90-109-107-88(67-49-65(59(3)4)74(121)51-76(67)123)119(90)63-13-9-61(10-14-63)53-111-36-42-117(43-37-111)81(128)23-17-72(97(146)118-44-38-112(39-45-118)54-62-11-15-64(16-12-62)120-89(108-110-91(120)96(145)100-8-2)68-50-66(60(5)6)75(122)52-77(68)124)104-79(126)27-28-102-92(141)69(18-24-82(129)130)105-94(143)71(20-26-84(133)134)106-93(142)70(19-25-83(131)132)103-80(127)58-150-48-47-149-46-29-101-78(125)22-21-73(98(147)148)116-40-34-114(56-86(137)138)32-30-113(55-85(135)136)31-33-115(35-41-116)57-87(139)140/h9-16,49-52,59-60,69-73,121-124H,7-8,17-48,53-58H2,1-6H3,(H,99,144)(H,100,145)(H,101,125)(H,102,141)(H,103,127)(H,104,126)(H,105,143)(H,106,142)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,147,148)/t69-,70-,71-,72+,73-/m1/s1
InChIKeyIZSPPDDFDXQCPN-TXOLLIRASA-N
XLogP-0.58
TPSA714.76 Ų
H-Bond Donors19
H-Bond Acceptors35
Rotatable Bonds56
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002102.29
LogP ≤ 5-0.58
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid (CID 155173736) is (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CC[C@H](NC(=O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1.
What is the InChIKey of (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?
The InChIKey is IZSPPDDFDXQCPN-TXOLLIRASA-N. The full InChI is InChI=1S/C98H136N22O30/c1-7-99-95(144)90-109-107-88(67-49-65(59(3)4)74(121)51-76(67)123)119(90)63-13-9-61(10-14-63)53-111-36-42-117(43-37-111)81(128)23-17-72(97(146)118-44-38-112(39-45-118)54-62-11-15-64(16-12-62)120-89(108-110-91(120)96(145)100-8-2)68-50-66(60(5)6)75(122)52-77(68)124)104-79(126)27-28-102-92(141)69(18-24-82(129)130)105-94(143)71(20-26-84(133)134)106-93(142)70(19-25-83(131)132)103-80(127)58-150-48-47-149-46-29-101-78(125)22-21-73(98(147)148)116-40-34-114(56-86(137)138)32-30-113(55-85(135)136)31-33-115(35-41-116)57-87(139)140/h9-16,49-52,59-60,69-73,121-124H,7-8,17-48,53-58H2,1-6H3,(H,99,144)(H,100,145)(H,101,125)(H,102,141)(H,103,127)(H,104,126)(H,105,143)(H,106,142)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,147,148)/t69-,70-,71-,72+,73-/m1/s1.
What are the key properties of (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?
(4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 2102.29 g/mol, XLogP of -0.58, 56 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155173736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).