(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide (PubChem CID 162069316) has the molecular formula C98H148N12O42 and a molecular weight of 2166.30 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide.

Molecular Properties

Compound Name	(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide
PubChem CID	162069316
Molecular Formula	C98H148N12O42
Molecular Weight	2166.30 g/mol
Exact Mass	2164.98
IUPAC Name	(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide
SMILES	CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCc2c1nnn2CC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2C)-c2ccccc21)C(C)C
InChI	InChI=1S/C98H148N12O42/c1-48(2)68(58(118)39-50(90(133)100-3)18-14-29-102-98(99)135)103-91(134)49(38-53(117)27-31-137-33-35-139-37-36-138-34-32-136-30-15-19-52(116)25-26-67(120)109-40-51-17-8-9-20-54(51)71-69(104-106-108(71)4)55-21-10-11-22-56(55)109)16-12-13-28-101-66(119)47-140-59-24-7-5-6-23-57-70(59)105-107-110(57)41-60-84-72(121)78(127)92(141-60)148-85-61(42-111)143-94(80(129)74(85)123)150-87-63(44-113)145-96(82(131)76(87)125)152-89-65(46-115)146-97(83(132)77(89)126)151-88-64(45-114)144-95(81(130)75(88)124)149-86-62(43-112)142-93(147-84)79(128)73(86)122/h8-11,17,20-22,48-50,59-65,68,72-89,92-97,111-115,121-132H,5-7,12-16,18-19,23-47H2,1-4H3,(H,100,133)(H,101,119)(H,103,134)(H3,99,102,135)/t49-,50+,59?,60?,61?,62?,63?,64?,65?,68-,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,92?,93?,94?,95?,96?,97?/m0/s1
InChIKey	GOXQDNXTINPVRK-LRYFIVEESA-N
XLogP	-7.21
TPSA	776.18 Å²
H-Bond Donors	22
H-Bond Acceptors	48
Rotatable Bonds	47
Heavy Atoms	152
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2166.30
LogP ≤ 5	-7.21
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Analyze (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide (CID 162069316) is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide is CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCc2c1nnn2CC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2C)-c2ccccc21)C(C)C.

What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide?

The InChIKey is GOXQDNXTINPVRK-LRYFIVEESA-N. The full InChI is InChI=1S/C98H148N12O42/c1-48(2)68(58(118)39-50(90(133)100-3)18-14-29-102-98(99)135)103-91(134)49(38-53(117)27-31-137-33-35-139-37-36-138-34-32-136-30-15-19-52(116)25-26-67(120)109-40-51-17-8-9-20-54(51)71-69(104-106-108(71)4)55-21-10-11-22-56(55)109)16-12-13-28-101-66(119)47-140-59-24-7-5-6-23-57-70(59)105-107-110(57)41-60-84-72(121)78(127)92(141-60)148-85-61(42-111)143-94(80(129)74(85)123)150-87-63(44-113)145-96(82(131)76(87)125)152-89-65(46-115)146-97(83(132)77(89)126)151-88-64(45-114)144-95(81(130)75(88)124)149-86-62(43-112)142-93(147-84)79(128)73(86)122/h8-11,17,20-22,48-50,59-65,68,72-89,92-97,111-115,121-132H,5-7,12-16,18-19,23-47H2,1-4H3,(H,100,133)(H,101,119)(H,103,134)(H3,99,102,135)/t49-,50+,59?,60?,61?,62?,63?,64?,65?,68-,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,92?,93?,94?,95?,96?,97?/m0/s1.

What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide?

Where does this data come from?

All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-2-[4-[[2-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-6-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 162069316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).