N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide

C60H100N24O12 — CID 53310149

IUPACN-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide
SMILESC#CCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C60H100N24O12/c1-3-5-25-45(85)69-27-9-7-17-39-51(91)81-41(21-13-31-73-59(65)66)55(95)83-33-15-23-43(83)53(93)76-36-48(88)78-38(20-12-30-72-58(63)64)50(90)80-40(18-8-10-28-70-46(86)26-6-4-2)52(92)82-42(22-14-32-74-60(67)68)56(96)84-34-16-24-44(84)54(94)75-35-47(87)77-37(49(89)79-39)19-11-29-71-57(61)62/h1-2,37-44H,5-36H2,(H,69,85)(H,70,86)(H,75,94)(H,76,93)(H,77,87)(H,78,88)(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)(H4,67,68,74)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKeyXJXAAHLJPRUCRU-YTAGXALCSA-N
MW1349.62 g/mol
LogP-7.26
Rot. Bonds30

About N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide

N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide (PubChem CID 53310149) has the molecular formula C60H100N24O12 and a molecular weight of 1349.62 g/mol. Its IUPAC name is N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide.

Molecular Properties

Compound NameN-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide
PubChem CID53310149
Molecular FormulaC60H100N24O12
Molecular Weight1349.62 g/mol
Exact Mass1348.80
IUPAC NameN-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide
SMILESC#CCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C60H100N24O12/c1-3-5-25-45(85)69-27-9-7-17-39-51(91)81-41(21-13-31-73-59(65)66)55(95)83-33-15-23-43(83)53(93)76-36-48(88)78-38(20-12-30-72-58(63)64)50(90)80-40(18-8-10-28-70-46(86)26-6-4-2)52(92)82-42(22-14-32-74-60(67)68)56(96)84-34-16-24-44(84)54(94)75-35-47(87)77-37(49(89)79-39)19-11-29-71-57(61)62/h1-2,37-44H,5-36H2,(H,69,85)(H,70,86)(H,75,94)(H,76,93)(H,77,87)(H,78,88)(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)(H4,67,68,74)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKeyXJXAAHLJPRUCRU-YTAGXALCSA-N
XLogP-7.26
TPSA589.22 Ų
H-Bond Donors18
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.62
LogP ≤ 5-7.26
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide with MolForge

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Related Compounds

2-[(3S,6S,12S,18S)-3-benzyl-12-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]acetic acid
CID 134826470
(2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide
CID 11571760
2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid
CID 73108426
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CID 46834767
(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide
CID 70691132
2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid
CID 155539211
5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
CID 102486241
2-[(2S,5S,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 101163037
2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
CID 161405331
2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 163476548
2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 10392324
2-[(3S,6S,9S,15S,18S,24S)-15-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetic acid
CID 44606135

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide?
The IUPAC name of N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide (CID 53310149) is N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide.
What is the SMILES notation for N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide?
The canonical SMILES for N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide is C#CCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide?
The InChIKey is XJXAAHLJPRUCRU-YTAGXALCSA-N. The full InChI is InChI=1S/C60H100N24O12/c1-3-5-25-45(85)69-27-9-7-17-39-51(91)81-41(21-13-31-73-59(65)66)55(95)83-33-15-23-43(83)53(93)76-36-48(88)78-38(20-12-30-72-58(63)64)50(90)80-40(18-8-10-28-70-46(86)26-6-4-2)52(92)82-42(22-14-32-74-60(67)68)56(96)84-34-16-24-44(84)54(94)75-35-47(87)77-37(49(89)79-39)19-11-29-71-57(61)62/h1-2,37-44H,5-36H2,(H,69,85)(H,70,86)(H,75,94)(H,76,93)(H,77,87)(H,78,88)(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)(H4,67,68,74)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1.
What are the key properties of N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide?
N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide has a molecular weight of 1349.62 g/mol, XLogP of -7.26, 30 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide is sourced from PubChem (CID 53310149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).