(2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid

C97H138N26O25 — CID 155173671

About (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid

(2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid (PubChem CID 155173671) has the molecular formula C97H138N26O25 and a molecular weight of 2068.33 g/mol. Its IUPAC name is (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid
• PubChem CID: 155173671
• Molecular Formula: C97H138N26O25
• Molecular Weight: 2068.33 g/mol
• Exact Mass: 2067.03
• IUPAC Name: (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C[C@H](NC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CC[C@H](C(=O)O)N(CC)CCN(C)CC(=O)OC(C)N3OC(=O)CN(C)CCN(C)CC(=O)O3)C(=O)N[C@H](C)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C97H138N26O25/c1-13-101-94(141)88-111-109-86(66-46-64(56(4)5)73(124)49-75(66)126)121(88)62-20-16-60(17-21-62)51-116-37-42-119(43-38-116)82(133)48-71(93(140)104-58(8)96(143)120-44-39-117(40-45-120)52-61-18-22-63(23-19-61)122-87(110-112-89(122)95(142)102-14-2)67-47-65(57(6)7)74(125)50-76(67)127)106-81(132)32-33-103-90(137)68(24-28-77(98)128)107-92(139)70(26-30-79(100)130)108-91(138)69(25-29-78(99)129)105-80(131)31-27-72(97(144)145)118(15-3)41-36-115(12)53-83(134)146-59(9)123-147-84(135)54-113(10)34-35-114(11)55-85(136)148-123/h16-23,46-47,49-50,56-59,68-72,124-127H,13-15,24-45,48,51-55H2,1-12H3,(H2,98,128)(H2,99,129)(H2,100,130)(H,101,141)(H,102,142)(H,103,137)(H,104,140)(H,105,131)(H,106,132)(H,107,139)(H,108,138)(H,144,145)/t58-,59?,68+,69+,70+,71+,72-/m1/s1
• InChIKey: KSPLOKJLYIABIM-MPVLLRNJSA-N
• XLogP: -1.65
• TPSA: 683.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 51
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2068.33
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid (CID 155173671) is (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C[C@H](NC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CC[C@H](C(=O)O)N(CC)CCN(C)CC(=O)OC(C)N3OC(=O)CN(C)CCN(C)CC(=O)O3)C(=O)N[C@H](C)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 (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid?

The InChIKey is KSPLOKJLYIABIM-MPVLLRNJSA-N. The full InChI is InChI=1S/C97H138N26O25/c1-13-101-94(141)88-111-109-86(66-46-64(56(4)5)73(124)49-75(66)126)121(88)62-20-16-60(17-21-62)51-116-37-42-119(43-38-116)82(133)48-71(93(140)104-58(8)96(143)120-44-39-117(40-45-120)52-61-18-22-63(23-19-61)122-87(110-112-89(122)95(142)102-14-2)67-47-65(57(6)7)74(125)50-76(67)127)106-81(132)32-33-103-90(137)68(24-28-77(98)128)107-92(139)70(26-30-79(100)130)108-91(138)69(25-29-78(99)129)105-80(131)31-27-72(97(144)145)118(15-3)41-36-115(12)53-83(134)146-59(9)123-147-84(135)54-113(10)34-35-114(11)55-85(136)148-123/h16-23,46-47,49-50,56-59,68-72,124-127H,13-15,24-45,48,51-55H2,1-12H3,(H2,98,128)(H2,99,129)(H2,100,130)(H,101,141)(H,102,142)(H,103,137)(H,104,140)(H,105,131)(H,106,132)(H,107,139)(H,108,138)(H,144,145)/t58-,59?,68+,69+,70+,71+,72-/m1/s1.

What are the key properties of (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid?

(2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid has a molecular weight of 2068.33 g/mol, XLogP of -1.65, 51 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-[2-[[2-[1-(6,9-dimethyl-4,11-dioxo-1,3-dioxa-2,6,9-triazacycloundec-2-yl)ethoxy]-2-oxoethyl]-methylamino]ethyl-ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 155173671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).