3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide

C64H107N29O12 — CID 45379619

About 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide

3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide (PubChem CID 45379619) has the molecular formula C64H107N29O12 and a molecular weight of 1474.75 g/mol. Its IUPAC name is 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide
• PubChem CID: 45379619
• Molecular Formula: C64H107N29O12
• Molecular Weight: 1474.75 g/mol
• Exact Mass: 1473.87
• IUPAC Name: 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide
• SMILES: C[C@@H](O)[C@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
• InChI: InChI=1S/C64H107N29O12/c1-34(94)48-58(105)93-31-5-4-20-46(93)57(104)91-45(33-35-21-22-36-12-2-3-13-37(36)32-35)56(103)89-42(18-10-29-82-63(74)75)52(99)85-39(15-7-26-79-60(68)69)49(96)84-38(14-6-25-78-59(66)67)50(97)86-41(17-9-28-81-62(72)73)53(100)90-44(23-24-47(65)95)54(101)87-40(16-8-27-80-61(70)71)51(98)88-43(55(102)92-48)19-11-30-83-64(76)77/h2-3,12-13,21-22,32,34,38-46,48,94H,4-11,14-20,23-31,33H2,1H3,(H2,65,95)(H,84,96)(H,85,99)(H,86,97)(H,87,101)(H,88,98)(H,89,103)(H,90,100)(H,91,104)(H,92,102)(H4,66,67,78)(H4,68,69,79)(H4,70,71,80)(H4,72,73,81)(H4,74,75,82)(H4,76,77,83)/t34-,38-,39-,40-,41-,42+,43-,44+,45+,46+,48-/m1/s1
• InChIKey: ONRMBCUUPKJRTQ-XXBZSXRFSA-N
• XLogP: -8.89
• TPSA: 731.93 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.75
LogP ≤ 5	-8.89
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide?

The IUPAC name of 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide (CID 45379619) is 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide.

What is the SMILES notation for 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide?

The canonical SMILES for 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide is C[C@@H](O)[C@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O.

What is the InChIKey of 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide?

The InChIKey is ONRMBCUUPKJRTQ-XXBZSXRFSA-N. The full InChI is InChI=1S/C64H107N29O12/c1-34(94)48-58(105)93-31-5-4-20-46(93)57(104)91-45(33-35-21-22-36-12-2-3-13-37(36)32-35)56(103)89-42(18-10-29-82-63(74)75)52(99)85-39(15-7-26-79-60(68)69)49(96)84-38(14-6-25-78-59(66)67)50(97)86-41(17-9-28-81-62(72)73)53(100)90-44(23-24-47(65)95)54(101)87-40(16-8-27-80-61(70)71)51(98)88-43(55(102)92-48)19-11-30-83-64(76)77/h2-3,12-13,21-22,32,34,38-46,48,94H,4-11,14-20,23-31,33H2,1H3,(H2,65,95)(H,84,96)(H,85,99)(H,86,97)(H,87,101)(H,88,98)(H,89,103)(H,90,100)(H,91,104)(H,92,102)(H4,66,67,78)(H4,68,69,79)(H4,70,71,80)(H4,72,73,81)(H4,74,75,82)(H4,76,77,83)/t34-,38-,39-,40-,41-,42+,43-,44+,45+,46+,48-/m1/s1.

What are the key properties of 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide?

3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide has a molecular weight of 1474.75 g/mol, XLogP of -8.89, 30 rotatable bonds, 23 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide is sourced from PubChem (CID 45379619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).